Job execution start: Fri 20 Feb 11:10:54 GMT 2026 PBS Job ID is: 1750966.pbs-7 with array index -1 PBS Job name is: Cp2ZrS5 The output file name is: /rds/general/user/rzepa/home/orca/Cp2ZrS5.out Original temporary directory is: /var/tmp/pbs.1750966.pbs-7 Temporary directory is: /dev/shm/1750966-Cp2ZrS5 Ephemeral directory is: //rds/general/user/rzepa/ephemeral/1750966-Cp2ZrS5-69fU ORCA version: 610 Size of TMPDIR: Filesystem Size Used Avail Use% Mounted on /dev/sda5 863G 74G 790G 9% /var Size of EPHEMERAL_TMPDIR: Filesystem Size Used Avail Use% Mounted on rds 14P 13P 1.1P 93% /rds Size of /dev/shm: Filesystem Size Used Avail Use% Mounted on tmpfs 504G 580M 504G 1% /dev/shm Size of accessible partitions: Filesystem Size Used Avail Use% Mounted on devtmpfs 504G 0 504G 0% /dev tmpfs 504G 580M 504G 1% /dev/shm tmpfs 504G 1.8M 504G 1% /run tmpfs 504G 0 504G 0% /sys/fs/cgroup /dev/sda3 20G 5.8G 15G 29% / /dev/sda4 10G 105M 9.9G 2% /tmp /dev/sda5 863G 74G 790G 9% /var /dev/sda2 1014M 246M 769M 25% /boot /dev/sda1 200M 5.9M 194M 3% /boot/efi rds 14P 13P 1.1P 93% /rds ulimit -a core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 4125355 max locked memory (kbytes, -l) unlimited max memory size (kbytes, -m) 134217728 open files (-n) 16384 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 4125355 virtual memory (kbytes, -v) unlimited file locks (-x) unlimited Using AVX2 ORCA path: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin Which ORCA: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin/orca NBOEXE: /sw-eb/software/NBO/7.0.10-gfbf-2023b/bin/nbo7.i8.exe PBS_O_PATH: /usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin:/rds/general/user/rzepa/home/bin PATH: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin:/sw-eb/software/NBO/7.0.10-gfbf-2023b/bin:/sw-eb/software/FFTW/3.3.10-GCC-13.2.0/bin:/sw-eb/software/FlexiBLAS/3.3.1-GCC-13.2.0/bin:/sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin:/sw-eb/software/OpenMPI/4.1.6-GCC-13.2.0/bin:/sw-eb/software/UCC/1.2.0-GCCcore-13.2.0/bin:/sw-eb/software/PMIx/4.2.6-GCCcore-13.2.0/bin:/sw-eb/software/libfabric/1.19.0-GCCcore-13.2.0/bin:/sw-eb/software/UCX/1.15.0-GCCcore-13.2.0/bin:/sw-eb/software/libevent/2.1.12-GCCcore-13.2.0/bin:/sw-eb/software/OpenSSL/1.1/bin:/sw-eb/software/hwloc/2.9.2-GCCcore-13.2.0/sbin:/sw-eb/software/hwloc/2.9.2-GCCcore-13.2.0/bin:/sw-eb/software/libxml2/2.11.5-GCCcore-13.2.0/bin:/sw-eb/software/XZ/5.4.4-GCCcore-13.2.0/bin:/sw-eb/software/numactl/2.0.16-GCCcore-13.2.0/bin:/sw-eb/software/binutils/2.40-GCCcore-13.2.0/bin:/sw-eb/software/GCCcore/13.2.0/bin:/usr/local/bin:/usr/bin:/usr/local/sbin:/usr/sbin:/opt/pbs/bin:/rds/general/user/rzepa/home/bin:/bin cpu model name: model name : AMD EPYC 7742 64-Core Processor ml Checking file: /rds/general/user/rzepa/home/orca/0.64813000 File not found: /rds/general/user/rzepa/home/orca/0.64813000 Checking file: /rds/general/user/rzepa/home/orca/-0.49067400 File not found: /rds/general/user/rzepa/home/orca/-0.49067400 Checking file: /rds/general/user/rzepa/home/orca/2.04891000 File not found: /rds/general/user/rzepa/home/orca/2.04891000 Checking file: /rds/general/user/rzepa/home/orca/2.41496600 File not found: /rds/general/user/rzepa/home/orca/2.41496600 Checking file: /rds/general/user/rzepa/home/orca/0.46609500 File not found: /rds/general/user/rzepa/home/orca/0.46609500 Checking file: /rds/general/user/rzepa/home/orca/1.60493700 File not found: /rds/general/user/rzepa/home/orca/1.60493700 Checking file: /rds/general/user/rzepa/home/orca/3.26506100 File not found: /rds/general/user/rzepa/home/orca/3.26506100 Checking file: /rds/general/user/rzepa/home/orca/-0.64498600 File not found: 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LibXC(MN15L) def2-QZVPP EDA %maxcore 4000 %pal nprocs 16 end %eda frag1 "LibXC(MN15L) def2-QZVPP" frag2 "LibXC(MN15L) def2-QZVPP" frag1_c 0 frag1_m 3 frag2_sf true frag2_c 0 frag2_m 3 end * xyz 0 1 S 0.64813000 -0.49067400 2.04891000 S 2.41496600 0.46609500 1.60493700 S 3.26506100 -0.64498600 0.10823700 S 2.44723600 -0.06995400 -1.67768000 S 0.64623000 -1.05497400 -1.83252200 C -0.49014400 2.44223400 0.80161400 C -1.86757800 2.29321900 0.48403300 C -1.97434500 2.09965200 -0.92731800 C -0.66280500 2.12490600 -1.47393100 C 0.25301900 2.33625200 -0.40538600 C -1.56911000 -2.36650600 0.27015700 C -2.11413900 -1.64221800 1.36595400 C -3.05488600 -0.70476000 0.85340100 C -3.10664700 -0.86704400 -0.56159700 C -2.19103700 -1.89537700 -0.91967900 H -0.07015000 2.58016400 1.79719500 H -2.69451900 2.31997300 1.19234600 H -2.89956800 1.96270500 -1.48381500 H -0.39993900 1.98603400 -2.52173200 H 1.33530500 2.39714200 -0.49407300 H -0.78779900 -3.12336900 0.32541100 H -1.84671500 -1.77292700 2.41386900 H -3.64293100 -0.00171800 1.44046800 H -3.73742700 -0.30670000 -1.24956400 H -1.98664500 -2.24465800 -1.93179300 Zr -0.83373800 0.04982800 -0.01104800 * %Frag Definition 1 {0:4} end 2 {5:25} end end end End of input file. ***************** * O R C A * ***************** #, ### #### ##### ###### ########, ,,################,,,,, ,,#################################,, ,,##########################################,, ,#########################################, ''#####, ,#############################################,, '####, ,##################################################,,,,####, ,###########'''' ''''############################### ,#####'' ,,,,##########,,,, '''####''' '#### ,##' ,,,,###########################,,, '## ' ,,###'''' '''############,,, ,,##'' '''############,,,, ,,,,,,###'' ,#'' '''#######################''' ' ''''####'''' ,#######, #######, ,#######, ## ,#' '#, ## ## ,#' '#, #''# ,####, ,#, ## ## ## ,#' ## #' '# #' ,# # ## ## ####### ## ,######, #####, # '#, ,#' ## ## '#, ,#' ,# #, #, # # '#######' ## ## '#######' #' '# '####' # # ######################################################### # -***- # # Department of theory and spectroscopy # # # # Frank Neese # # # # Directorship, Architecture, Infrastructure # # SHARK, DRIVERS # # Core code/Algorithms in most modules # # # # Max Planck Institute fuer Kohlenforschung # # Kaiser Wilhelm Platz 1 # # D-45470 Muelheim/Ruhr # # Germany # # # # All rights reserved # # -***- # ######################################################### Program Version 6.1.0 - RELEASE - (GIT: $679e74b$) ($2025-06-10 18:02:51 +0200$) With contributions from (in alphabetic order): [Max-Planck-Institut fuer Kohlenforschung] Daniel Aravena : Magnetic Suceptibility Michael Atanasov : Ab Initio Ligand Field Theory (pilot matlab implementation) Alexander A. Auer : GIAO ZORA, VPT2 properties, NMR spectrum Ute Becker : All parallelization in ORCA, NUMFREQ, NUMCALC Giovanni Bistoni : ED, misc. LED, open-shell LED, HFLD Dmytro Bykov : pre 5.0 version of the SCF Hessian Marcos Casanova-Páez : Triplet and SCS-CIS(D). UHF-(DLPNO)-IP/EA/STEOM-CCSD. UHF-CVS-IP/STEOM-CCSD Vijay G. Chilkuri : MRCI spin determinant printing, contributions to CSF-ICE Pauline Colinet : FMM embedding Dipayan Datta : RHF DLPNO-CCSD density Achintya Kumar Dutta : EOM-CC, STEOM-CC Nicolas Foglia : Exact transition moments, OPA infrastructure, MCD improvements Dmitry Ganyushin : Spin-Orbit,Spin-Spin,Magnetic field MRCI Miquel Garcia-Rates : C-PCM and meta-GGA Hessian, CCSD/C-PCM, Gaussian charge scheme Tiago L. C. Gouveia : GS-ROHF, GS-ROCIS Yang Guo : DLPNO-NEVPT2, F12-NEVPT2, CIM, IAO-localization Andreas Hansen : Spin unrestricted coupled pair/coupled cluster methods Ingolf Harden : AUTO-CI MPn and infrastructure Benjamin Helmich-Paris : MC-RPA, TRAH-(SCF,CASSCF), AVAS, COSX integrals, SCF dyn. polar., MC-PDFT, srDFT Lee Huntington : MR-EOM, pCC Robert Izsak : Overlap fitted RIJCOSX, COSX-SCS-MP3, EOM Riya Kayal : Wick's Theorem for AUTO-CI, AUTO-CI UHF-CCSDT Emily Kempfer : AUTO-CI RHF CISDT and CCSDT, approximate NEVPT4 Christian Kollmar : KDIIS, OOCD, Brueckner-CCSD(T), CCSD density, CASPT2, CASPT2-K, improved NEVPT2 Axel Koslowski : Symmetry handling Simone Kossmann : meta-GGA functionals, TD-DFT gradient, OOMP2, (MP2 Hessian; deprecated post 5.0) Lucas Lang : DCDCAS, Hyperfine gauge corrections, ICE-SOC+SSC Marvin Lechner : AUTO-CI (C++ implementation), FIC-MRCC Spencer Leger : CASSCF response Dagmar Lenk : GEPOL surface, SMD, ORCA-2-JSON Dimitrios Liakos : Extrapolation schemes; Compound Job, Property file Dimitrios Manganas : Further ROCIS development; embedding schemes. LFT, Crystal Embedding Dimitrios Pantazis : SARC Basis sets Anastasios Papadopoulos: AUTO-CI, single reference methods and gradients Taras Petrenko : pre 6.0 DFT Hessian and TD-DFT gradient, ECA, NRVS Petra Pikulova : Analytic Raman intensities Peter Pinski : DLPNO-MP2, DLPNO-MP2 Gradient Shashank Vittal Rao : ES-AILFT, MagRelax Christoph Reimann : Effective Core Potentials Marius Retegan : Local ZFS, SOC Christoph Riplinger : Optimizer, TS searches, QM/MM, DLPNO-CCSD(T), (RO)-DLPNO pert. Triples Michael Roemelt : Original ROCIS implementation, recursive CI coupling coefficients Masaaki Saitow : Open-shell DLPNO-CCSD energy and density Barbara Sandhoefer : DKH picture change effects Yorick L. A. Schmerwitz: GMF and freeze-and-release deltaSCF, NEB S-IDPP initial path Kantharuban Sivalingam : CASSCF convergence/infrastructure, NEVPT2, NEVPT3, NEVPT4(SD), FIC-MRCI and CEPA variants Bernardo de Souza : ESD, SOC TD-DFT Georgi L. Stoychev : AutoAux, RI-MP2 NMR, DLPNO-MP2 response, X2C Van Anh Tran : RI-MP2 g-tensors Willem Van den Heuvel : Paramagnetic NMR Zikuan Wang : NOTCH, Electric field optimization Frank Wennmohs : Technical directorship and infrastructure Hang Xu : AUTO-CI-Response properties [FACCTs GmbH] Markus Bursch, Nicolas Foglia, Miquel Garcia-Rates, Ingolf Harden, Hagen Neugebauer, Anastasios Papadopoulos, Christoph Riplinger, Bernardo de Souza, Georgi L. Stoychev APM, various basis sets, CI-OPT, improved COSX, DLPNO-Multilevel, DOCKER, DRACO, updates on ESD, Fragmentator, GOAT, IRC, LR-CPCM, L-BFGS, MBIS, meta-GGA TD-DFT gradient, ML-optimized integration grids, MM, NACMEs, nearIR, NEB, NEB-TS, NL-DFT gradient (VV10), 2- and 3-layer-ONIOM, interface openCOSMO-RS, QMMM, Crystal-QMMM, RESP, rigid body optimization, SF, symmetry and pop. for TD-DFT, various functionals, SOLVATOR [Other institutions] V. Asgeirsson : NEB Christoph Bannwarth : sTDA-DFT, sTD-DFT, PBEh-3c, B97-3c, D3 Giovanni Bistoni : ETS/NOCV, ADLD/ADEX, COVALED Martin Brehm : Molecular dynamics Ronald Cardenas : ETS/NOCV Martina Colucci : COVALED Sebastian Ehlert : rSCAN, r2SCAN, r2SCAN-3c, D4, dhf basis sets Marvin Friede : D4 for Fr, Ra, Ac-Lr Lars Goerigk : TD-DFT with DH, B97 family of functionals Stefan Grimme : VdW corrections, initial TS optimization, DFT functionals, gCP, sTDA/sTD-DF Waldemar Hujo : DFT-NL H. Jonsson : NEB Holger Kruse : gCP Marcel Mueller : wB97X-3c, vDZP basis set Hagen Neugebauer : wr2SCAN, Native XTB Gianluca Regni : ADLD/ADEX Tobias Risthaus : pre 6.0 range-separated hybrid DFT and stability analysis Lukas Wittmann : regularized MP2, r2SCAN double-hybrids, wr2SCAN We gratefully acknowledge several colleagues who have allowed us to interface, adapt or use parts of their codes: Ed Valeev, F. Pavosevic, A. Kumar : LibInt (2-el integral package), F12 methods Garnet Chan, S. Sharma, J. Yang, R. Olivares : DMRG Ulf Ekstrom : XCFun DFT Library Mihaly Kallay : mrcc (arbitrary order and MRCC methods) Frank Weinhold : gennbo (NPA and NBO analysis) Simon Mueller : openCOSMO-RS Christopher J. Cramer and Donald G. Truhlar : smd solvation model S Lehtola, MJT Oliveira, MAL Marques : LibXC Library Liviu Ungur et al : ANISO software Your calculation uses the libint2 library for the computation of 2-el integrals For citations please refer to: http://libint.valeyev.net Your ORCA version has been built with support for libXC version: 7.0.0 For citations please refer to: https://libxc.gitlab.io This ORCA versions uses: CBLAS interface : Fast vector & matrix operations LAPACKE interface : Fast linear algebra routines SCALAPACK package : Parallel linear algebra routines Shared memory : Shared parallel matrices BLAS/LAPACK : OpenBLAS 0.3.29 USE64BITINT DYNAMIC_ARCH NO_AFFINITY Zen SINGLE_THREADED Core in use : Zen Copyright (c) 2011-2014, The OpenBLAS Project *********************************** * Starting time: Fri Feb 20 11:11:05 2026 * Host name: cx3-5-2 * Process ID: 538971 * Working dir.: /var/tmp/pbs.1750966.pbs-7 *********************************** Using LibXC functional ID 260 : Minnesota MN15-L exchange functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) Using LibXC functional ID 261 : Minnesota MN15-L correlation functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) Using LibXC functional ID 260 : Minnesota MN15-L exchange functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) Using LibXC functional ID 261 : Minnesota MN15-L correlation functional [ 1] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016) NOTE: MaxCore=4000 MB was set to SCF,MP2,MDCI,CIPSI,MRCI,RASCI and CIS => If you want to overwrite this, your respective input block should be placed after the MaxCore statement Your calculation utilizes LibXC by S. Lehtola, C. Steigemann, M. J. T. Oliveira & M. A. L. Marques Please cite in your paper: Lehtola, S.; Steigemann, C.; Oliveira, M.J.T.; Marques, M. A. L. Software X, 7, (2018), 1. Warning: RI is on but no J-basis has been assigned. Assigning Def2/J (nothing to worry about!) ================================================================================ cite the ECPs for Zr [Def2-ECP] as follows: Ce-Yb(ecp-28): M. Dolg, H. Stoll, H.Preuss, J. Chem. Phys., 1989, 90, 1730-1734. Y-Cd(ecp-28), Hf-Hg(ecp-46): D. Andrae,U. Haeussermann, M. Dolg, H. Stoll, H. Preuss, Theor. Chim. Acta, 1990, 77, 123-141. In-Sb(ecp-28), Tl-Bi(ecp-46): B. Metz, H. Stoll, M. Dolg, J. Chem. Phys., 2000, 113, 2563-2569. Te-Xe(ecp-28), Po-Rn(ecp-46): K. A. Peterson, D. Figgen, E. Goll, H. Stoll, M. Dolg, J. Chem. Phys., 2003, 119, 11113-11123. Rb(ecp-28), Cs(ecp-46): T. Leininger, A. Nicklass, W. Kuechle, H. Stoll, M. Dolg, A. Bergner, Chem. Phys. Lett., 1996, 255, 274-280. Sr(ecp-28), Ba(ecp-46): M. Kaupp, P. V. Schleyer, H. Stoll and H. Preuss, J. Chem. Phys., 1991, 94, 1360-1366. La(ecp-46): M. Dolg, H. Stoll, A. Savin, H. Preuss, Theor. Chim. Acta, 1989, 75, 173-194. Lu(ecp-28): X. Cao, M. Dolg, J. Chem. Phys., 2001, 115, 7348-7355. ECP parameters for Zr [Def2-ECP] have been obtained from: TURBOMOLE (7.0.2) ----- Orbital basis set information ----- Your calculation utilizes the basis: def2-QZVPP F. Weigend and R. Ahlrichs, Phys. Chem. Chem. Phys. 7, 3297 (2005). ----- AuxJ basis set information ----- Your calculation utilizes the auxiliary basis: def2/J H-Rn: F. Weigend, Phys. Chem. Chem. Phys. 8, 1057 (2006). Fr-Lr: K. Eichkorn, F. Weigend, O. Treutler, R. Ahlrichs; Theor. Chem. Acc. 97, 119 (1997). ================================================================================ WARNINGS Please study these warnings very carefully! ================================================================================ WARNING: At least one of the fragments or the adduct is open shell. The type of calculation will be change to UHF. WARNING: SpinFlip will change the spin of all the unpaired electrons in fragment 2. ================================================================================ INPUT FILE ================================================================================ NAME = Cp2ZrS5.inp | 1> ! LibXC(MN15L) def2-QZVPP EDA | 2> | 3> %maxcore 4000 | 4> %pal nprocs 16 end | 5> | 6> %eda | 7> frag1 "LibXC(MN15L) def2-QZVPP" | 8> frag2 "LibXC(MN15L) def2-QZVPP" | 9> frag1_c 0 | 10> frag1_m 3 | 11> frag2_sf true | 12> frag2_c 0 | 13> frag2_m 3 | 14> end | 15> | 16> * xyz 0 1 | 17> S 0.64813000 -0.49067400 2.04891000 | 18> S 2.41496600 0.46609500 1.60493700 | 19> S 3.26506100 -0.64498600 0.10823700 | 20> S 2.44723600 -0.06995400 -1.67768000 | 21> S 0.64623000 -1.05497400 -1.83252200 | 22> C -0.49014400 2.44223400 0.80161400 | 23> C -1.86757800 2.29321900 0.48403300 | 24> C -1.97434500 2.09965200 -0.92731800 | 25> C -0.66280500 2.12490600 -1.47393100 | 26> C 0.25301900 2.33625200 -0.40538600 | 27> C -1.56911000 -2.36650600 0.27015700 | 28> C -2.11413900 -1.64221800 1.36595400 | 29> C -3.05488600 -0.70476000 0.85340100 | 30> C -3.10664700 -0.86704400 -0.56159700 | 31> C -2.19103700 -1.89537700 -0.91967900 | 32> H -0.07015000 2.58016400 1.79719500 | 33> H -2.69451900 2.31997300 1.19234600 | 34> H -2.89956800 1.96270500 -1.48381500 | 35> H -0.39993900 1.98603400 -2.52173200 | 36> H 1.33530500 2.39714200 -0.49407300 | 37> H -0.78779900 -3.12336900 0.32541100 | 38> H -1.84671500 -1.77292700 2.41386900 | 39> H -3.64293100 -0.00171800 1.44046800 | 40> H -3.73742700 -0.30670000 -1.24956400 | 41> H -1.98664500 -2.24465800 -1.93179300 | 42> Zr -0.83373800 0.04982800 -0.01104800 | 43> * | 44> | 45> %Frag | 46> Definition | 47> 1 {0:4} end | 48> 2 {5:25} end | 49> end | 50> end | 51> | 52> | 53> ****END OF INPUT**** ================================================================================ --------------------------------- CARTESIAN COORDINATES (ANGSTROEM) --------------------------------- S 0.648130 -0.490674 2.048910 S 2.414966 0.466095 1.604937 S 3.265061 -0.644986 0.108237 S 2.447236 -0.069954 -1.677680 S 0.646230 -1.054974 -1.832522 C -0.490144 2.442234 0.801614 C -1.867578 2.293219 0.484033 C -1.974345 2.099652 -0.927318 C -0.662805 2.124906 -1.473931 C 0.253019 2.336252 -0.405386 C -1.569110 -2.366506 0.270157 C -2.114139 -1.642218 1.365954 C -3.054886 -0.704760 0.853401 C -3.106647 -0.867044 -0.561597 C -2.191037 -1.895377 -0.919679 H -0.070150 2.580164 1.797195 H -2.694519 2.319973 1.192346 H -2.899568 1.962705 -1.483815 H -0.399939 1.986034 -2.521732 H 1.335305 2.397142 -0.494073 H -0.787799 -3.123369 0.325411 H -1.846715 -1.772927 2.413869 H -3.642931 -0.001718 1.440468 H -3.737427 -0.306700 -1.249564 H -1.986645 -2.244658 -1.931793 Zr -0.833738 0.049828 -0.011048 ---------------------------- CARTESIAN COORDINATES (A.U.) ---------------------------- NO LB ZA FRAG MASS X Y Z 0 S 16.0000 1 32.060 1.224788 -0.927239 3.871879 1 S 16.0000 1 32.060 4.563624 0.880792 3.032891 2 S 16.0000 1 32.060 6.170071 -1.218847 0.204538 3 S 16.0000 1 32.060 4.624606 -0.132194 -3.170356 4 S 16.0000 1 32.060 1.221198 -1.993612 -3.462965 5 C 6.0000 2 12.011 -0.926238 4.615153 1.514831 6 C 6.0000 2 12.011 -3.529211 4.333556 0.914690 7 C 6.0000 2 12.011 -3.730971 3.967767 -1.752377 8 C 6.0000 2 12.011 -1.252520 4.015490 -2.785326 9 C 6.0000 2 12.011 0.478137 4.414876 -0.766069 10 C 6.0000 2 12.011 -2.965188 -4.472048 0.510523 11 C 6.0000 2 12.011 -3.995144 -3.103342 2.581279 12 C 6.0000 2 12.011 -5.772898 -1.331803 1.612694 13 C 6.0000 2 12.011 -5.870712 -1.638476 -1.061265 14 C 6.0000 2 12.011 -4.140460 -3.581743 -1.737941 15 H 1.0000 2 1.008 -0.132564 4.875803 3.396206 16 H 1.0000 2 1.008 -5.091903 4.384114 2.253207 17 H 1.0000 2 1.008 -5.479389 3.708975 -2.804004 18 H 1.0000 2 1.008 -0.755775 3.753060 -4.765383 19 H 1.0000 2 1.008 2.523361 4.529942 -0.933663 20 H 1.0000 2 1.008 -1.488724 -5.902312 0.614938 21 H 1.0000 2 1.008 -3.489786 -3.350346 4.561551 22 H 1.0000 2 1.008 -6.884142 -0.003247 2.722090 23 H 1.0000 2 1.008 -7.062713 -0.579579 -2.361334 24 H 1.0000 2 1.008 -3.754215 -4.241789 -3.650560 25 Zr 12.0000* 2 91.220 -1.575536 0.094161 -0.020878 * core charge reduced due to ECP ---------------------------------------------- CARTESIAN COORDINATES OF FRAGMENTS (ANGSTROEM) ---------------------------------------------- FRAGMENT 1 S 0.648130 -0.490674 2.048910 S 2.414966 0.466095 1.604937 S 3.265061 -0.644986 0.108237 S 2.447236 -0.069954 -1.677680 S 0.646230 -1.054974 -1.832522 FRAGMENT 2 C -0.490144 2.442234 0.801614 C -1.867578 2.293219 0.484033 C -1.974345 2.099652 -0.927318 C -0.662805 2.124906 -1.473931 C 0.253019 2.336252 -0.405386 C -1.569110 -2.366506 0.270157 C -2.114139 -1.642218 1.365954 C -3.054886 -0.704760 0.853401 C -3.106647 -0.867044 -0.561597 C -2.191037 -1.895377 -0.919679 H -0.070150 2.580164 1.797195 H -2.694519 2.319973 1.192346 H -2.899568 1.962705 -1.483815 H -0.399939 1.986034 -2.521732 H 1.335305 2.397142 -0.494073 H -0.787799 -3.123369 0.325411 H -1.846715 -1.772927 2.413869 H -3.642931 -0.001718 1.440468 H -3.737427 -0.306700 -1.249564 H -1.986645 -2.244658 -1.931793 Zr -0.833738 0.049828 -0.011048 -------------------------------- INTERNAL COORDINATES (ANGSTROEM) -------------------------------- S 0 0 0 0.000000000000 0.00000000 0.00000000 S 1 0 0 2.057724081354 0.00000000 0.00000000 S 2 1 0 2.048724819878 105.17340226 0.00000000 S 3 2 1 2.046704439468 108.62028217 83.23335080 S 4 3 2 2.058607067267 106.30672604 278.74096503 C 1 2 3 3.384281954441 78.83266204 245.61017288 C 6 1 2 1.421403386144 108.50748265 163.95625519 C 7 6 1 1.428558371569 107.90064628 258.86552304 C 8 7 6 1.421112489525 107.97616814 0.21772994 C 6 1 2 1.421398054344 94.15726734 53.39722115 C 5 4 3 3.324019626847 136.40902469 24.97645241 C 11 5 4 1.422118413844 122.81256448 51.73988808 C 12 11 5 1.423566997925 108.13309660 74.32373624 C 13 12 11 1.425213891941 107.84745226 0.96281155 C 14 13 12 1.422685189953 107.98817733 359.53580194 H 6 1 2 1.089312247474 69.09687858 286.60024507 H 7 6 1 1.089153111351 126.00720846 78.75108721 H 8 7 6 1.088338638268 125.85628278 180.52592282 H 9 8 7 1.089160641017 126.19278498 178.67788399 H 10 6 1 1.087619401199 125.82730093 291.66638804 H 11 5 4 1.089193042581 80.10692543 284.88191268 H 12 11 5 1.089369673564 125.87543285 255.13812842 H 13 12 11 1.088445055241 126.02801082 179.95628818 H 14 13 12 1.088653939425 126.14620067 179.33360192 H 15 14 13 1.090022043640 125.87348574 181.03588670 Zr 13 12 11 2.500034712009 74.70079482 293.88033821 --------------------------- INTERNAL COORDINATES (A.U.) --------------------------- S 0 0 0 0.000000000000 0.00000000 0.00000000 S 1 0 0 3.888534972935 0.00000000 0.00000000 S 2 1 0 3.871528833337 105.17340226 0.00000000 S 3 2 1 3.867710867675 108.62028217 83.23335080 S 4 3 2 3.890203574489 106.30672604 278.74096503 C 1 2 3 6.395366053866 78.83266204 245.61017288 C 6 1 2 2.686063125641 108.50748265 163.95625519 C 7 6 1 2.699584088585 107.90064628 258.86552304 C 8 7 6 2.685513410698 107.97616814 0.21772994 C 6 1 2 2.686053049999 94.15726734 53.39722115 C 5 4 3 6.281486758520 136.40902469 24.97645241 C 11 5 4 2.687414332172 122.81256448 51.73988808 C 12 11 5 2.690151759367 108.13309660 74.32373624 C 13 12 11 2.693263938028 107.84745226 0.96281155 C 14 13 12 2.688485383798 107.98817733 359.53580194 H 6 1 2 2.058501822052 69.09687858 286.60024507 H 7 6 1 2.058201098362 126.00720846 78.75108721 H 8 7 6 2.056661967291 125.85628278 180.52592282 H 9 8 7 2.058215327369 126.19278498 178.67788399 H 10 6 1 2.055302806206 125.82730093 291.66638804 H 11 5 4 2.058276557450 80.10692543 284.88191268 H 12 11 5 2.058610341636 125.87543285 255.13812842 H 13 12 11 2.056863066226 126.02801082 179.95628818 H 14 13 12 2.057257800127 126.14620067 179.33360192 H 15 14 13 2.059843142417 125.87348574 181.03588670 Zr 13 12 11 4.724380930993 74.70079482 293.88033821 --------------------- BASIS SET INFORMATION --------------------- There are 4 groups of distinct atoms Group 1 Type S : 20s14p4d2f1g contracted to 9s6p4d2f1g pattern {1031111111/821111/1111/11/1} Group 2 Type C : 15s8p3d2f1g contracted to 7s4p3d2f1g pattern {8211111/5111/111/11/1} Group 3 Type H : 7s3p2d1f contracted to 4s3p2d1f pattern {4111/111/11/1} Group 4 Type Zr : 8s8p7d3f2g contracted to 7s5p4d3f2g pattern {2111111/41111/4111/111/11} Atom 0S basis set group => 1 Atom 1S basis set group => 1 Atom 2S basis set group => 1 Atom 3S basis set group => 1 Atom 4S basis set group => 1 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14C basis set group => 2 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25Zr basis set group => 4 --------------------------------- AUXILIARY/J BASIS SET INFORMATION --------------------------------- There are 4 groups of distinct atoms Group 1 Type S : 14s5p5d2f1g contracted to 8s4p3d1f1g pattern {71111111/2111/311/2/1} Group 2 Type C : 12s5p4d2f1g contracted to 6s4p3d1f1g pattern {711111/2111/211/2/1} Group 3 Type H : 5s2p1d contracted to 3s1p1d pattern {311/2/1} Group 4 Type Zr : 11s5p5d3f3g contracted to 8s5p5d2f3g pattern {41111111/11111/11111/21/111} Atom 0S basis set group => 1 Atom 1S basis set group => 1 Atom 2S basis set group => 1 Atom 3S basis set group => 1 Atom 4S basis set group => 1 Atom 5C basis set group => 2 Atom 6C basis set group => 2 Atom 7C basis set group => 2 Atom 8C basis set group => 2 Atom 9C basis set group => 2 Atom 10C basis set group => 2 Atom 11C basis set group => 2 Atom 12C basis set group => 2 Atom 13C basis set group => 2 Atom 14C basis set group => 2 Atom 15H basis set group => 3 Atom 16H basis set group => 3 Atom 17H basis set group => 3 Atom 18H basis set group => 3 Atom 19H basis set group => 3 Atom 20H basis set group => 3 Atom 21H basis set group => 3 Atom 22H basis set group => 3 Atom 23H basis set group => 3 Atom 24H basis set group => 3 Atom 25Zr basis set group => 4 ------------------------- ECP PARAMETER INFORMATION ------------------------- Group 1, Type Zr ECP Def2-ECP (replacing 28 core electrons, lmax=3) Atom 25Zr ECP group => 1 ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA STARTUP CALCULATIONS -- RI-GTO INTEGRALS CHOSEN -- ------------------------------------------------------------------------------ ------------------------------------------------------------------------------ ___ / \ - P O W E R E D B Y - / \ | | | _ _ __ _____ __ __ | | | | | | | / \ | _ \ | | / | \ \/ | | | | / \ | | | | | | / / / \ \ | |__| | / /\ \ | |_| | | |/ / | | | | __ | / /__\ \ | / | \ | | | | | | | | __ | | \ | |\ \ \ / | | | | | | | | | |\ \ | | \ \ \___/ |_| |_| |__| |__| |_| \__\ |__| \__/ - O R C A' S B I G F R I E N D - & - I N T E G R A L F E E D E R - v1 FN, 2020, v2 2021, v3 2022-2024 ------------------------------------------------------------------------------ ---------------------- SHARK INTEGRAL PACKAGE ---------------------- Number of atoms ... 26 Number of basis functions ... 1301 Number of shells ... 401 Maximum angular momentum ... 4 Integral batch strategy ... SHARK/LIBINT Hybrid RI-J (if used) integral strategy ... SPLIT-RIJ (Revised 2003 algorithm where possible) Printlevel ... 1 Contraction scheme used ... SEGMENTED contraction Prescreening option ... SCHWARTZ Thresh ... 1.000e-10 Tcut ... 1.000e-11 Tpresel ... 1.000e-11 Coulomb Range Separation ... NOT USED Exchange Range Separation ... NOT USED Multipole approximations ... NOT USED Finite Nucleus Model ... NOT USED CABS basis ... NOT available Auxiliary Coulomb fitting basis ... AVAILABLE # of basis functions in Aux-J ... 944 # of shells in Aux-J ... 308 Maximum angular momentum in Aux-J ... 4 Auxiliary J/K fitting basis ... NOT available Auxiliary Correlation fitting basis ... NOT available Auxiliary 'external' fitting basis ... NOT available Checking pre-screening integrals ... done ( 0.0 sec) Dimension = 401 => SHARK Basis and OBASIS are compatible. Storing Pre-screening Shell pair information Shell pair cut-off parameter TPreSel ... 1.0e-11 Total number of shell pairs ... 80601 Shell pairs after pre-screening ... 57935 Total number of primitive shell pairs ... 214379 Primitive shell pairs kept ... 105838 la=0 lb=0: 8502 shell pairs la=1 lb=0: 12412 shell pairs la=1 lb=1: 4520 shell pairs la=2 lb=0: 8158 shell pairs la=2 lb=1: 6064 shell pairs la=2 lb=2: 2034 shell pairs la=3 lb=0: 4680 shell pairs la=3 lb=1: 3521 shell pairs la=3 lb=2: 2377 shell pairs la=3 lb=3: 729 shell pairs la=4 lb=0: 1889 shell pairs la=4 lb=1: 1419 shell pairs la=4 lb=2: 942 shell pairs la=4 lb=3: 565 shell pairs la=4 lb=4: 123 shell pairs Checking whether 4 symmetric matrices of dimension 1301 fit in memory :Max Core in MB = 4000.00 MB in use = 76.11 MB left = 3923.89 MB needed = 25.85 Data fit in memory = YES Calculating RI/J V-Matrix + Cholesky decomp.... done ( 0.0 sec) Calculating Nuclear repulsion ... done ( 0.0 sec) ENN= 1914.577563713533 Eh Diagonalization of the overlap matrix: Smallest eigenvalue ... 1.112e-05 Time for diagonalization ... 0.209 sec Threshold for overlap eigenvalues ... 1.000e-07 Number of eigenvalues below threshold ... 0 Time for construction of square roots ... 0.150 sec Total time needed ... 0.371 sec ------------------- DFT GRID GENERATION ------------------- General Integration Accuracy IntAcc ... 4.388 Radial Grid Type RadialGrid ... OptM3 with GC (2021) Angular Grid (max. ang.) AngularGrid ... 4 (Lebedev-302) Angular grid pruning method GridPruning ... 4 (adaptive) Weight generation scheme WeightScheme... mBecke (2022) Basis function cutoff BFCut ... 1.0000e-10 Integration weight cutoff WCut ... 1.0000e-14 Partially contracted basis set ... off Rotationally invariant grid construction ... off Angular grids for H and He will be reduced by one unit Diffuse basis detected: some atoms will have their outermost angular grid increased by 1. Total number of grid points ... 138363 Total number of batches ... 2176 Average number of points per batch ... 63 Average number of grid points per atom ... 5322 Grids setup in 1.5 sec Initializing property integral containers ... done ( 0.0 sec) SHARK setup successfully completed in 8.2 seconds Maximum memory used throughout the entire STARTUP-calculation: 122.3 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------- ORCA GUESS Start orbitals & Density for SCF / CASSCF ------------------------------------------------------------------------------- ------------ SCF SETTINGS ------------ Hamiltonian: Density Functional Method .... DFT(GTOs) Functional kind .... Exchange Functional name .... Minnesota MN15-L exchange functional Functional family .... MGGA Functional refs [ 0] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016), doi: 10.1021/acs.jctc.5b01082 Functional external parameters .... 40 Parameter 0 _CC000 = 6.708642e-01 : CC000 Parameter 1 _CC001 = -8.220039e-01 : CC001 Parameter 2 _CC002 = -1.022407e+00 : CC002 Parameter 3 _CC003 = 1.689461e+00 : CC003 Parameter 4 _CC004 = -5.620320e-03 : CC004 Parameter 5 _CC005 = -1.102938e-01 : CC005 Parameter 6 _CC010 = 9.722452e-01 : CC010 Parameter 7 _CC011 = -6.697642e+00 : CC011 Parameter 8 _CC012 = -4.322814e+00 : CC012 Parameter 9 _CC013 = -6.786641e+00 : CC013 Parameter 10 _CC014 = -5.687461e+00 : CC014 Parameter 11 _CC020 = 9.419644e+00 : CC020 Parameter 12 _CC021 = 1.183939e+01 : CC021 Parameter 13 _CC022 = 5.086951e+00 : CC022 Parameter 14 _CC023 = 4.302370e+00 : CC023 Parameter 15 _CC030 = -8.073441e+00 : CC030 Parameter 16 _CC031 = 2.429989e+00 : CC031 Parameter 17 _CC032 = 1.109486e+01 : CC032 Parameter 18 _CC100 = 1.247334e+00 : CC100 Parameter 19 _CC101 = 3.700485e+00 : CC101 Parameter 20 _CC102 = 8.677916e-01 : CC102 Parameter 21 _CC103 = -5.911905e-01 : CC103 Parameter 22 _CC104 = -2.953054e-01 : CC104 Parameter 23 _CC110 = -5.825759e+00 : CC110 Parameter 24 _CC111 = 2.537532e+00 : CC111 Parameter 25 _CC112 = 3.143391e+00 : CC112 Parameter 26 _CC113 = 2.939126e+00 : CC113 Parameter 27 _CC120 = 5.993421e-01 : CC120 Parameter 28 _CC121 = 2.241703e+00 : CC121 Parameter 29 _CC122 = 2.035714e+00 : CC122 Parameter 30 _CC200 = -1.525344e+00 : CC200 Parameter 31 _CC201 = -2.325876e+00 : CC201 Parameter 32 _CC202 = 1.141941e+00 : CC202 Parameter 33 _CC203 = -1.563165e+00 : CC203 Parameter 34 _CC210 = 7.882033e+00 : CC210 Parameter 35 _CC211 = 1.193401e+01 : CC211 Parameter 36 _CC212 = 9.852928e+00 : CC212 Parameter 37 _CC300 = 5.840302e-01 : CC300 Parameter 38 _CC301 = -7.209411e-01 : CC301 Parameter 39 _CC302 = -2.836037e+00 : CC302 Functional kind .... Correlation Functional name .... Minnesota MN15-L correlation functional Functional family .... MGGA Functional refs [ 0] H. S. Yu, X. He, and D. G. Truhlar., J. Chem. Theory Comput. 12, 1280-1293 (2016), doi: 10.1021/acs.jctc.5b01082 Functional external parameters .... 24 Parameter 0 _a0 = 9.520581e-01 : a0 Parameter 1 _a1 = -7.569544e-01 : a1 Parameter 2 _a2 = 5.677396e+00 : a2 Parameter 3 _a3 = -5.017105e+00 : a3 Parameter 4 _a4 = -5.106541e+00 : a4 Parameter 5 _a5 = -4.812053e+00 : a5 Parameter 6 _a6 = 3.397640e+00 : a6 Parameter 7 _a7 = 1.980042e+00 : a7 Parameter 8 _a8 = 1.012310e+01 : a8 Parameter 9 _a9 = 0.000000e+00 : a9 Parameter 10 _a10 = 0.000000e+00 : a10 Parameter 11 _a11 = 0.000000e+00 : a11 Parameter 12 _b0 = 8.195049e-01 : b0 Parameter 13 _b1 = -7.689359e+00 : b1 Parameter 14 _b2 = -7.053266e-01 : b2 Parameter 15 _b3 = -6.000964e-01 : b3 Parameter 16 _b4 = 1.103333e+01 : b4 Parameter 17 _b5 = 5.861969e+00 : b5 Parameter 18 _b6 = 8.913865e+00 : b6 Parameter 19 _b7 = 5.745299e+00 : b7 Parameter 20 _b8 = 4.254881e+00 : b8 Parameter 21 _b9 = 0.000000e+00 : b9 Parameter 22 _b10 = 0.000000e+00 : b10 Parameter 23 _b11 = 0.000000e+00 : b11 Gradients option PostSCFGGA .... off RI-approximation to the Coulomb term is turned on Number of AuxJ basis functions .... 944 General Settings: Integral files IntName .... Cp2ZrS5 Hartree-Fock type HFTyp .... UHF Total Charge Charge .... 0 Multiplicity Mult .... 1 Number of Electrons NEL .... 162 Basis Dimension Dim .... 1301 Nuclear Repulsion ENuc .... 1914.5775637135 Eh Convergence Acceleration: AO-DIIS CNVDIIS .... on Start iteration DIISMaxIt .... 12 Startup error DIISStart .... 0.200000 # of expansion vecs DIISMaxEq .... 5 Bias factor DIISBfac .... 1.050 Max. coefficient DIISMaxC .... 10.000 MO-DIIS CNVKDIIS .... off Trust-Rad. Augm. Hess. CNVTRAH .... auto Auto Start mean grad. ratio tolernc. .... 1.125000 Auto Start start iteration .... 50 Auto Start num. interpolation iter. .... 10 Max. Number of Micro iterations .... 24 Max. Number of Macro iterations .... Maxiter - #DIIS iter Number of Davidson start vectors .... 2 Converg. threshold (grad. norm) .... 5.000e-05 Grad. Scal. Fac. for Micro threshold .... 0.100 Minimum threshold for Micro iter. .... 1.000e-02 NR start threshold (gradient norm) .... 1.000e-04 Initial trust radius .... 0.400 Minimum AH scaling param. (alpha) .... 1.000 Maximum AH scaling param. (alpha) .... 1000.000 Quad. conv. algorithm .... NR White noise on init. David. guess .... on Maximum white noise .... 0.010 Pseudo random numbers .... off Inactive MOs .... canonical Orbital update algorithm .... Taylor Preconditioner .... Diag Full preconditioner red. dimension .... 250 SOSCF CNVSOSCF .... on Start iteration SOSCFMaxIt .... 150 Startup grad/error SOSCFStart .... 0.003300 Hessian update SOSCFHessUp .... L-BFGS Autom. constraints SOSCFAutoConstrain .... off Level Shifting CNVShift .... on Level shift para. LevelShift .... 0.2500 Turn off err/grad. ShiftErr .... 0.0010 Zerner damping CNVZerner .... off Static damping CNVDamp .... on Fraction old density DampFac .... 0.7000 Max. Damping (<1) DampMax .... 0.9800 Min. Damping (>=0) DampMin .... 0.0000 Turn off err/grad. DampErr .... 0.1000 SCF Procedure: Maximum # iterations MaxIter .... 125 SCF integral mode SCFMode .... Direct Integral package .... SHARK and LIBINT hybrid scheme Reset frequency DirectResetFreq .... 20 Integral Threshold Thresh .... 1.000e-10 Eh Primitive CutOff TCut .... 1.000e-11 Eh Convergence Tolerance: Convergence Check Mode ConvCheckMode .... Total+1el-Energy Convergence forced ConvForced .... 0 Energy Change TolE .... 1.000e-06 Eh 1-El. energy change .... 1.000e-03 Eh Orbital Gradient TolG .... 5.000e-05 Orbital Rotation angle TolX .... 5.000e-05 DIIS Error TolErr .... 1.000e-06 ------------------------------ INITIAL GUESS: MODEL POTENTIAL ------------------------------ Loading Hartree-Fock densities ... done Atomic calculation to generate a density for atom 25 (Zr with ECP) Multiplicity assumed : 3 Atomic configuration : 1s2 2s2 2p6 3s2 3p6 4s2 3d10 4p6 4d2 5s2 Number of open shells : 2 Command: /sw-eb/software/ORCA/6.1.0-gompi-2023b-avx2/bin/orca Cp2ZrS5_atom40.inp "--verbose --oversubscribe" > Cp2ZrS5_atom40.out Returned from the atomic calculation with res=0 Calculating cut-offs ... done Initializing the effective Hamiltonian ... done Setting up the integral package (SHARK) ... done Starting the Coulomb interaction ... done ( 0.8 sec) Making the grid ... done ( 0.3 sec) Mapping shells ... done Starting the XC term evaluation ... done ( 0.4 sec) promolecular density results # of electrons = 189.997733910 EX = -288.866300410 EC = -7.511945167 EX+EC = -296.378245576 Transforming the Hamiltonian ... done ( 0.1 sec) Diagonalizing the Hamiltonian ... done ( 0.2 sec) Back transforming the eigenvectors ... done ( 0.2 sec) Now organizing SCF variables ... done ------------------ INITIAL GUESS DONE ( 7.1 sec) ------------------ **** ENERGY FILE WAS UPDATED (Cp2ZrS5.en.tmp) **** Finished Guess after 9.3 sec Maximum memory used throughout the entire GUESS-calculation: 135.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------------------- ORCA LEAN-SCF memory conserving SCF solver ------------------------------------------------------------------------------------------- ----------------------------------------D-I-I-S-------------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP DIISErr Damp Time(sec) ------------------------------------------------------------------------------------------- *** Starting incremental Fock matrix formation *** 1 -2416.0022001989968885 0.00e+00 1.36e-01 8.33e+00 5.51e-01 0.700 8.8 Warning: op=0 Small HOMO/LUMO gap ( -4.284) - skipping pre-diagonalization LevelShift set to 1.000 Eh Will do a full diagonalization 2 -2408.9884011119015668 7.01e+00 3.98e-02 2.41e+00 1.83e-01 0.700 9.8 ***Turning on AO-DIIS*** 3 -2414.3271291657006259 -5.34e+00 2.89e-02 1.74e+00 1.15e-01 0.700 8.4 4 -2408.4985464640271857 5.83e+00 2.14e-02 1.23e+00 2.27e-01 0.700 8.3 5 -2401.5647369994007931 6.93e+00 1.75e-02 8.56e-01 3.38e-01 0.700 8.2 6 -2396.7071457545939666 4.86e+00 1.62e-02 6.91e-01 3.97e-01 0.700 8.1 7 -2394.4561274200736989 2.25e+00 1.61e-02 6.09e-01 4.31e-01 0.700 8.1 8 -2394.4315258802421340 2.46e-02 1.36e-02 4.82e-01 4.49e-01 0.700 8.0 9 -2405.7808728912455081 -1.13e+01 1.53e-02 7.43e-01 3.35e-01 0.700 8.2 10 -2416.1601724172110153 -1.04e+01 1.17e-02 5.74e-01 1.40e-01 0.700 8.3 11 -2408.1892820017051235 7.97e+00 1.00e-02 4.12e-01 2.55e-01 0.700 8.3 12 -2398.1542705999640930 1.00e+01 1.08e-02 3.49e-01 3.46e-01 0.700 8.2 13 -2391.9533933394382075 6.20e+00 1.14e-02 4.25e-01 4.63e-01 0.700 8.2 14 -2390.5120570588637747 1.44e+00 1.12e-02 4.28e-01 4.98e-01 0.700 8.2 15 -2392.0664881133629933 -1.55e+00 8.06e-03 4.27e-01 4.73e-01 0.700 8.2 16 -2406.0737807647515183 -1.40e+01 1.13e-02 5.48e-01 3.34e-01 0.700 8.3 17 -2416.5142747783170307 -1.04e+01 9.38e-03 3.85e-01 1.42e-01 0.700 8.4 18 -2414.2166750788733225 2.30e+00 8.60e-03 3.21e-01 1.97e-01 0.700 8.3 19 -2409.9905405568547394 4.23e+00 8.52e-03 3.82e-01 2.41e-01 0.700 8.2 20 -2407.2719564864087261 2.72e+00 7.88e-03 4.16e-01 3.03e-01 0.700 8.2 *** Restarting incremental Fock matrix formation *** ****Resetting DIIS**** Warning: op=0 Small HOMO/LUMO gap ( -3.660) - skipping pre-diagonalization LevelShift set to 1.000 Eh Will do a full diagonalization 21 -2406.6658540631547112 6.06e-01 1.78e-02 1.71e+00 3.25e-01 0.700 10.3 22 -2398.6706428501070150 8.00e+00 9.36e-03 3.53e-01 2.24e-01 0.700 8.6 23 -2396.8260231750723506 1.84e+00 9.46e-03 4.16e-01 3.63e-01 0.700 8.3 24 -2397.5348404821220356 -7.09e-01 8.20e-03 1.88e-01 4.09e-01 0.700 8.3 25 -2400.6130814465545882 -3.08e+00 6.77e-03 1.87e-01 3.88e-01 0.700 8.2 26 -2404.7811461336746106 -4.17e+00 9.75e-03 2.80e-01 3.34e-01 0.700 8.1 27 -2413.9674925176727811 -9.19e+00 8.42e-03 2.06e-01 1.74e-01 0.700 8.4 28 -2412.4006361879360156 1.57e+00 7.94e-03 1.98e-01 1.81e-01 0.700 8.4 29 -2408.5684768610494757 3.83e+00 7.47e-03 2.32e-01 2.55e-01 0.700 8.3 30 -2405.8651003440404565 2.70e+00 7.15e-03 2.91e-01 2.95e-01 0.700 8.2 31 -2405.1786952516454221 6.86e-01 6.75e-03 3.47e-01 3.22e-01 0.700 8.2 32 -2406.0928393031440464 -9.14e-01 5.72e-03 2.00e-01 3.40e-01 0.700 8.1 33 -2409.6368652647965973 -3.54e+00 7.07e-03 2.26e-01 3.10e-01 0.700 8.2 34 -2414.9323558486653383 -5.30e+00 6.45e-03 2.56e-01 2.05e-01 0.700 8.3 35 -2414.3792491941890148 5.53e-01 6.21e-03 2.62e-01 2.12e-01 0.700 8.2 36 -2413.0730642193325366 1.31e+00 7.86e-03 2.89e-01 2.22e-01 0.700 8.2 37 -2413.0829922347352294 -9.93e-03 9.38e-03 3.65e-01 2.22e-01 0.700 8.2 38 -2414.3824812502966779 -1.30e+00 5.76e-03 1.86e-01 2.63e-01 0.700 8.2 39 -2416.2125471828398986 -1.83e+00 5.11e-03 2.40e-01 2.57e-01 0.700 8.2 40 -2419.0517061852110601 -2.84e+00 6.02e-03 2.72e-01 1.95e-01 0.700 8.1 *** Restarting incremental Fock matrix formation *** ****Resetting DIIS**** Warning: op=0 Small HOMO/LUMO gap ( -0.783) - skipping pre-diagonalization LevelShift set to 0.883 Eh Will do a full diagonalization 41 -2421.2156066354050381 -2.16e+00 5.98e-03 1.97e-01 1.21e-01 0.700 10.2 42 -2422.6550660762800362 -1.44e+00 4.17e-03 1.54e-01 5.51e-02 0.700 8.2 43 -2423.0355683901648263 -3.81e-01 1.02e-02 3.86e-01 5.72e-02 0.000 8.0 44 -2423.4826791616947048 -4.47e-01 2.05e-03 7.25e-02 1.15e-01 0.000 8.3 45 -2424.1746712127201135 -6.92e-01 4.64e-04 2.73e-02 7.75e-02 0.700 7.9 46 -2424.3011643083459603 -1.26e-01 2.37e-03 1.42e-01 7.01e-02 0.000 7.5 47 -2424.8006274377098634 -4.99e-01 1.20e-03 6.03e-02 3.68e-02 0.000 8.0 48 -2424.9505135944450558 -1.50e-01 9.62e-04 4.92e-02 2.45e-02 0.000 7.8 49 -2425.0298551253777077 -7.93e-02 7.10e-04 3.34e-02 1.74e-02 0.000 7.6 50 -2425.0738820199280781 -4.40e-02 5.50e-04 2.65e-02 1.19e-02 0.000 7.5 51 -2425.0988632863241037 -2.50e-02 4.23e-04 1.74e-02 9.18e-03 0.000 7.5 52 -2425.1155503077911817 -1.67e-02 3.37e-04 1.28e-02 7.09e-03 0.000 7.4 53 -2425.1265826882195142 -1.10e-02 2.67e-04 8.36e-03 6.09e-03 0.000 7.3 54 -2425.1345041514036893 -7.92e-03 2.18e-04 5.66e-03 5.20e-03 0.000 7.2 55 -2425.1400781950819692 -5.57e-03 1.78e-04 3.63e-03 4.55e-03 0.000 7.2 56 -2425.1440257353519883 -3.95e-03 1.48e-04 3.00e-03 3.80e-03 0.000 7.1 57 -2425.1467928003380621 -2.77e-03 1.24e-04 2.38e-03 3.34e-03 0.000 7.1 *** Initializing SOSCF *** ---------------------------------------S-O-S-C-F-------------------------------------- Iteration Energy (Eh) Delta-E RMSDP MaxDP MaxGrad Time(sec) -------------------------------------------------------------------------------------- 58 -2425.1487376812287948 -1.94e-03 1.03e-04 2.03e-03 2.74e-03 8.2 *** Restarting incremental Fock matrix formation *** ****************************************************************************** *** *** *** Auto-TRAH *** *** --------- *** *** the maximum gradient error decreased on average only by a factor 1.1 *** *** during the last 10 iterations *** *** *** *** Leaving SCF to start the TRAH-SCF procedure *** *** *** ****************************************************************************** -------------------------------------------------------------------------------------------- Iter. energy ||Error||_2 Shift TRadius Mac/Mic Rej. -------------------------------------------------------------------------------------------- 0 -2425.152998420708 2.964401e-02 0.400 (TRAH MAcro) No 0 dE -5.008504e-04 7.031456e-03 -5.0061e-04 0.022 (TRAH MIcro) 0 dE -5.213242e-04 3.176933e-03 -5.2106e-04 0.022 (TRAH MIcro) 0 dE -5.248050e-04 1.223710e-03 -5.2453e-04 0.023 (TRAH MIcro) 1 -2425.153521876357 1.313459e-03 0.480 (TRAH MAcro) No 1 dE -6.516742e-07 7.758931e-04 -6.5167e-07 0.001 (TRAH MIcro) 1 dE -9.144940e-07 3.310080e-04 -9.1449e-07 0.001 (TRAH MIcro) 1 dE -9.664223e-07 1.170883e-04 -9.6642e-07 0.001 (TRAH MIcro) 2 -2425.153522836800 1.228217e-04 0.576 (TRAH MAcro) No 2 dE -5.620951e-09 6.040305e-05 -5.6210e-09 0.000 (TRAH MIcro) 2 dE -6.796860e-09 3.005947e-05 -6.7969e-09 0.000 (TRAH MIcro) 2 dE -7.113714e-09 1.425445e-05 -7.1137e-09 0.000 (TRAH MIcro) 2 dE -7.188485e-09 6.413500e-06 -7.1885e-09 0.000 (TRAH MIcro) 3 -2425.153522844012 1.308752e-05 (NR MAcro) ***************************************************** * SUCCESS * * SCF CONVERGED AFTER 72 CYCLES * ***************************************************** **** ENERGY FILE WAS UPDATED (Cp2ZrS5.en.tmp) **** ---------------- TOTAL SCF ENERGY ---------------- Total Energy : -2425.15352284401160 Eh -65991.78231 eV Components: Nuclear Repulsion : 1914.57756371353344 Eh 52098.30414 eV Electronic Energy : -4339.73108655754459 Eh -118090.08645 eV One Electron Energy: -7161.94058653366028 Eh -194886.31119 eV Two Electron Energy: 2822.20949997611569 Eh 76796.22474 eV Virial components: Potential Energy : -4816.71390731743577 Eh -131069.44886 eV Kinetic Energy : 2391.56038447342416 Eh 65077.66655 eV Virial Ratio : 2.01404653572148 DFT components: N(Alpha) : 81.000055262501 electrons N(Beta) : 81.000055262500 electrons N(Total) : 162.000110525001 electrons E(X) : -186.099247517473 Eh E(C) : -6.039739517832 Eh E(XC) : -192.138987035305 Eh --------------- SCF CONVERGENCE --------------- Last Energy change ... -7.2118e-09 Tolerance : 1.0000e-06 Last MAX-Density change ... 1.0441e-02 Tolerance : 1.0000e-05 Last RMS-Density change ... 5.5069e-04 Tolerance : 1.0000e-06 Last DIIS Error ... 2.7444e-03 Tolerance : 1.0000e-06 Last Orbital Gradient ... 1.3088e-05 Tolerance : 5.0000e-05 Last Orbital Rotation ... 9.2835e-05 Tolerance : 5.0000e-05 ---------------------- UHF SPIN CONTAMINATION ---------------------- Warning: in a DFT calculation there is little theoretical justification to calculate as in Hartree-Fock theory. We will do it anyways but you should keep in mind that the values have only limited relevance Expectation value of : 0.000000 Ideal value S*(S+1) for S=0.0 : 0.000000 Deviation : 0.000000 ---------------- ORBITAL ENERGIES ---------------- SPIN UP ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.665394 -2412.7080 1 1.0000 -88.664659 -2412.6880 2 1.0000 -88.664329 -2412.6790 3 1.0000 -88.618664 -2411.4364 4 1.0000 -88.618601 -2411.4347 5 1.0000 -10.224318 -278.2178 6 1.0000 -10.223669 -278.2002 7 1.0000 -10.222619 -278.1716 8 1.0000 -10.222220 -278.1608 9 1.0000 -10.217635 -278.0360 10 1.0000 -10.216708 -278.0108 11 1.0000 -10.215874 -277.9881 12 1.0000 -10.213415 -277.9212 13 1.0000 -10.212793 -277.9042 14 1.0000 -10.206356 -277.7291 15 1.0000 -7.966715 -216.7853 16 1.0000 -7.965818 -216.7609 17 1.0000 -7.965452 -216.7510 18 1.0000 -7.923084 -215.5981 19 1.0000 -7.923053 -215.5972 20 1.0000 -5.907657 -160.7555 21 1.0000 -5.906793 -160.7320 22 1.0000 -5.906496 -160.7239 23 1.0000 -5.902393 -160.6123 24 1.0000 -5.901473 -160.5872 25 1.0000 -5.901089 -160.5768 26 1.0000 -5.894212 -160.3897 27 1.0000 -5.893215 -160.3625 28 1.0000 -5.892801 -160.3513 29 1.0000 -5.864198 -159.5729 30 1.0000 -5.864193 -159.5728 31 1.0000 -5.854872 -159.3192 32 1.0000 -5.854850 -159.3186 33 1.0000 -5.853760 -159.2889 34 1.0000 -5.853641 -159.2857 35 1.0000 -2.145249 -58.3752 36 1.0000 -1.271076 -34.5877 37 1.0000 -1.265643 -34.4399 38 1.0000 -1.263930 -34.3933 39 1.0000 -0.913162 -24.8484 40 1.0000 -0.901044 -24.5186 41 1.0000 -0.817110 -22.2347 42 1.0000 -0.759498 -20.6670 43 1.0000 -0.737748 -20.0752 44 1.0000 -0.737605 -20.0713 45 1.0000 -0.729234 -19.8435 46 1.0000 -0.727120 -19.7859 47 1.0000 -0.685070 -18.6417 48 1.0000 -0.604827 -16.4582 49 1.0000 -0.562174 -15.2975 50 1.0000 -0.558856 -15.2072 51 1.0000 -0.551055 -14.9950 52 1.0000 -0.548929 -14.9371 53 1.0000 -0.543026 -14.7765 54 1.0000 -0.532299 -14.4846 55 1.0000 -0.524353 -14.2684 56 1.0000 -0.419157 -11.4058 57 1.0000 -0.413338 -11.2475 58 1.0000 -0.404667 -11.0115 59 1.0000 -0.401918 -10.9367 60 1.0000 -0.396131 -10.7793 61 1.0000 -0.395558 -10.7637 62 1.0000 -0.385651 -10.4941 63 1.0000 -0.385333 -10.4854 64 1.0000 -0.384284 -10.4569 65 1.0000 -0.378305 -10.2942 66 1.0000 -0.375410 -10.2154 67 1.0000 -0.367805 -10.0085 68 1.0000 -0.365718 -9.9517 69 1.0000 -0.336655 -9.1608 70 1.0000 -0.307910 -8.3787 71 1.0000 -0.305436 -8.3113 72 1.0000 -0.274258 -7.4630 73 1.0000 -0.271495 -7.3877 74 1.0000 -0.269355 -7.3295 75 1.0000 -0.260256 -7.0819 76 1.0000 -0.242497 -6.5987 77 1.0000 -0.233753 -6.3607 78 1.0000 -0.221658 -6.0316 79 1.0000 -0.211296 -5.7497 80 1.0000 -0.207966 -5.6590 81 0.0000 -0.098242 -2.6733 82 0.0000 -0.061726 -1.6796 83 0.0000 -0.060376 -1.6429 84 0.0000 -0.050347 -1.3700 85 0.0000 -0.038013 -1.0344 86 0.0000 -0.025995 -0.7074 87 0.0000 -0.025279 -0.6879 88 0.0000 -0.024010 -0.6533 89 0.0000 -0.013673 -0.3721 90 0.0000 -0.011982 -0.3260 91 0.0000 -0.004106 -0.1117 SPIN DOWN ORBITALS NO OCC E(Eh) E(eV) 0 1.0000 -88.665394 -2412.7080 1 1.0000 -88.664659 -2412.6880 2 1.0000 -88.664329 -2412.6790 3 1.0000 -88.618664 -2411.4364 4 1.0000 -88.618601 -2411.4347 5 1.0000 -10.224318 -278.2178 6 1.0000 -10.223669 -278.2002 7 1.0000 -10.222619 -278.1716 8 1.0000 -10.222220 -278.1608 9 1.0000 -10.217635 -278.0360 10 1.0000 -10.216708 -278.0108 11 1.0000 -10.215874 -277.9881 12 1.0000 -10.213415 -277.9212 13 1.0000 -10.212793 -277.9042 14 1.0000 -10.206356 -277.7291 15 1.0000 -7.966715 -216.7853 16 1.0000 -7.965818 -216.7609 17 1.0000 -7.965452 -216.7510 18 1.0000 -7.923084 -215.5981 19 1.0000 -7.923053 -215.5972 20 1.0000 -5.907657 -160.7555 21 1.0000 -5.906793 -160.7320 22 1.0000 -5.906496 -160.7239 23 1.0000 -5.902393 -160.6123 24 1.0000 -5.901473 -160.5872 25 1.0000 -5.901089 -160.5768 26 1.0000 -5.894212 -160.3897 27 1.0000 -5.893215 -160.3625 28 1.0000 -5.892801 -160.3513 29 1.0000 -5.864198 -159.5729 30 1.0000 -5.864193 -159.5728 31 1.0000 -5.854872 -159.3192 32 1.0000 -5.854850 -159.3186 33 1.0000 -5.853760 -159.2889 34 1.0000 -5.853641 -159.2857 35 1.0000 -2.145249 -58.3752 36 1.0000 -1.271076 -34.5877 37 1.0000 -1.265643 -34.4399 38 1.0000 -1.263930 -34.3933 39 1.0000 -0.913162 -24.8484 40 1.0000 -0.901044 -24.5186 41 1.0000 -0.817110 -22.2347 42 1.0000 -0.759498 -20.6670 43 1.0000 -0.737748 -20.0752 44 1.0000 -0.737605 -20.0713 45 1.0000 -0.729234 -19.8435 46 1.0000 -0.727120 -19.7859 47 1.0000 -0.685070 -18.6417 48 1.0000 -0.604827 -16.4582 49 1.0000 -0.562174 -15.2975 50 1.0000 -0.558856 -15.2072 51 1.0000 -0.551055 -14.9950 52 1.0000 -0.548929 -14.9371 53 1.0000 -0.543026 -14.7765 54 1.0000 -0.532299 -14.4846 55 1.0000 -0.524353 -14.2684 56 1.0000 -0.419157 -11.4058 57 1.0000 -0.413338 -11.2475 58 1.0000 -0.404667 -11.0115 59 1.0000 -0.401918 -10.9367 60 1.0000 -0.396131 -10.7793 61 1.0000 -0.395558 -10.7637 62 1.0000 -0.385651 -10.4941 63 1.0000 -0.385333 -10.4854 64 1.0000 -0.384284 -10.4569 65 1.0000 -0.378305 -10.2942 66 1.0000 -0.375410 -10.2154 67 1.0000 -0.367805 -10.0085 68 1.0000 -0.365718 -9.9517 69 1.0000 -0.336655 -9.1608 70 1.0000 -0.307910 -8.3787 71 1.0000 -0.305436 -8.3113 72 1.0000 -0.274258 -7.4630 73 1.0000 -0.271495 -7.3877 74 1.0000 -0.269355 -7.3295 75 1.0000 -0.260256 -7.0819 76 1.0000 -0.242497 -6.5987 77 1.0000 -0.233753 -6.3607 78 1.0000 -0.221658 -6.0316 79 1.0000 -0.211296 -5.7497 80 1.0000 -0.207966 -5.6590 81 0.0000 -0.098242 -2.6733 82 0.0000 -0.061726 -1.6796 83 0.0000 -0.060376 -1.6429 84 0.0000 -0.050347 -1.3700 85 0.0000 -0.038013 -1.0344 86 0.0000 -0.025995 -0.7074 87 0.0000 -0.025279 -0.6879 88 0.0000 -0.024010 -0.6533 89 0.0000 -0.013673 -0.3721 90 0.0000 -0.011982 -0.3260 91 0.0000 -0.004106 -0.1117 *Only the first 10 virtual orbitals were printed. ******************************** * MULLIKEN POPULATION ANALYSIS * ******************************** ---------------------------------------------- MULLIKEN FRAGMENT CHARGES AND SPIN POPULATIONS ---------------------------------------------- Fragment 0 : -0.502230 0.000000 Fragment 1 : 0.502230 -0.000000 Sum of fragment charges : -0.0000000 Sum of fragment spin populations: -0.0000000 --------------------------------- MULLIKEN FRAGMENT OVERLAP CHARGES --------------------------------- 0 1 0 80.350553 0.729154 1 0.729154 92.808613 -------------------------------------------- MULLIKEN ATOMIC CHARGES AND SPIN POPULATIONS -------------------------------------------- 0 S : -0.252983 0.000000 1 S : -0.006875 0.000000 2 S : 0.018350 0.000000 3 S : -0.007416 0.000000 4 S : -0.253304 0.000000 5 C : -0.097367 0.000000 6 C : -0.152728 0.000000 7 C : -0.149559 -0.000000 8 C : -0.088091 0.000000 9 C : -0.108334 0.000000 10 C : -0.030932 0.000000 11 C : -0.164290 0.000000 12 C : -0.109482 0.000000 13 C : -0.122495 0.000000 14 C : -0.162671 -0.000000 15 H : 0.148439 -0.000000 16 H : 0.149804 -0.000000 17 H : 0.139970 -0.000000 18 H : 0.172525 -0.000000 19 H : 0.191358 -0.000000 20 H : 0.167175 -0.000000 21 H : 0.168554 -0.000000 22 H : 0.157796 -0.000000 23 H : 0.150112 -0.000000 24 H : 0.165919 -0.000000 25 Zr: 0.076525 -0.000000 Sum of atomic charges : -0.0000000 Sum of atomic spin populations: -0.0000000 ----------------------------------------------------- MULLIKEN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ----------------------------------------------------- CHARGE 0 S s : 6.039982 s : 6.039982 pz : 3.536714 p : 10.100259 px : 3.040082 py : 3.523463 dz2 : 0.013293 d : 0.096830 dxz : 0.026246 dyz : 0.007289 dx2y2 : 0.024821 dxy : 0.025181 f0 : 0.001271 f : 0.014609 f+1 : 0.002912 f-1 : 0.000724 f+2 : 0.001384 f-2 : 0.002762 f+3 : 0.003524 f-3 : 0.002031 g0 : 0.000107 g : 0.001304 g+1 : 0.000173 g-1 : 0.000041 g+2 : 0.000122 g-2 : 0.000146 g+3 : 0.000081 g-3 : 0.000168 g+4 : 0.000244 g-4 : 0.000222 1 S s : 5.960405 s : 5.960405 pz : 3.315793 p : 9.813802 px : 3.114886 py : 3.383123 dz2 : 0.028791 d : 0.204264 dxz : 0.054150 dyz : 0.029451 dx2y2 : 0.051768 dxy : 0.040104 f0 : 0.003426 f : 0.026266 f+1 : 0.003356 f-1 : 0.002819 f+2 : 0.004599 f-2 : 0.003921 f+3 : 0.004922 f-3 : 0.003223 g0 : 0.000177 g : 0.002138 g+1 : 0.000216 g-1 : 0.000198 g+2 : 0.000266 g-2 : 0.000288 g+3 : 0.000167 g-3 : 0.000320 g+4 : 0.000288 g-4 : 0.000219 2 S s : 5.938130 s : 5.938130 pz : 2.870811 p : 9.815233 px : 3.465875 py : 3.478547 dz2 : 0.079491 d : 0.199924 dxz : 0.038926 dyz : 0.047967 dx2y2 : 0.015423 dxy : 0.018117 f0 : 0.007305 f : 0.026203 f+1 : 0.004468 f-1 : 0.004354 f+2 : 0.003225 f-2 : 0.004348 f+3 : 0.001283 f-3 : 0.001219 g0 : 0.000335 g : 0.002160 g+1 : 0.000339 g-1 : 0.000329 g+2 : 0.000276 g-2 : 0.000403 g+3 : 0.000221 g-3 : 0.000173 g+4 : 0.000048 g-4 : 0.000036 3 S s : 5.959041 s : 5.959041 pz : 3.166722 p : 9.816640 px : 3.106651 py : 3.543267 dz2 : 0.034195 d : 0.203523 dxz : 0.060766 dyz : 0.029894 dx2y2 : 0.045139 dxy : 0.033529 f0 : 0.005001 f : 0.026065 f+1 : 0.003979 f-1 : 0.003412 f+2 : 0.003348 f-2 : 0.003529 f+3 : 0.004493 f-3 : 0.002303 g0 : 0.000229 g : 0.002147 g+1 : 0.000347 g-1 : 0.000222 g+2 : 0.000293 g-2 : 0.000226 g+3 : 0.000066 g-3 : 0.000211 g+4 : 0.000318 g-4 : 0.000236 4 S s : 6.045422 s : 6.045422 pz : 3.597534 p : 10.094979 px : 3.017740 py : 3.479704 dz2 : 0.010257 d : 0.096895 dxz : 0.020823 dyz : 0.007141 dx2y2 : 0.027257 dxy : 0.031417 f0 : 0.001288 f : 0.014709 f+1 : 0.001953 f-1 : 0.000867 f+2 : 0.001169 f-2 : 0.002755 f+3 : 0.004497 f-3 : 0.002179 g0 : 0.000089 g : 0.001300 g+1 : 0.000161 g-1 : 0.000040 g+2 : 0.000104 g-2 : 0.000146 g+3 : 0.000041 g-3 : 0.000147 g+4 : 0.000314 g-4 : 0.000258 5 C s : 3.257778 s : 3.257778 pz : 0.899793 p : 2.716169 px : 0.910681 py : 0.905694 dz2 : 0.029792 d : 0.110374 dxz : 0.030466 dyz : 0.008988 dx2y2 : 0.020000 dxy : 0.021129 f0 : 0.003263 f : 0.012076 f+1 : 0.000502 f-1 : 0.002010 f+2 : 0.001879 f-2 : 0.001809 f+3 : 0.000585 f-3 : 0.002027 g0 : 0.000219 g : 0.000969 g+1 : 0.000111 g-1 : 0.000034 g+2 : 0.000101 g-2 : 0.000230 g+3 : 0.000081 g-3 : 0.000091 g+4 : -0.000014 g-4 : 0.000117 6 C s : 3.285048 s : 3.285048 pz : 0.894420 p : 2.748069 px : 0.920694 py : 0.932955 dz2 : 0.032369 d : 0.106794 dxz : 0.024029 dyz : 0.016359 dx2y2 : 0.012108 dxy : 0.021929 f0 : 0.000409 f : 0.011870 f+1 : 0.002952 f-1 : 0.002743 f+2 : 0.002057 f-2 : 0.000538 f+3 : 0.000825 f-3 : 0.002346 g0 : 0.000108 g : 0.000947 g+1 : 0.000313 g-1 : 0.000190 g+2 : 0.000108 g-2 : 0.000070 g+3 : -0.000038 g-3 : 0.000076 g+4 : 0.000027 g-4 : 0.000092 7 C s : 3.283846 s : 3.283846 pz : 0.902010 p : 2.747694 px : 0.915767 py : 0.929918 dz2 : 0.026534 d : 0.105130 dxz : 0.025683 dyz : 0.022778 dx2y2 : 0.010431 dxy : 0.019704 f0 : 0.000021 f : 0.011937 f+1 : 0.003779 f-1 : 0.002262 f+2 : 0.001320 f-2 : 0.000978 f+3 : 0.001166 f-3 : 0.002409 g0 : 0.000148 g : 0.000952 g+1 : 0.000281 g-1 : 0.000163 g+2 : 0.000193 g-2 : 0.000026 g+3 : -0.000070 g-3 : 0.000144 g+4 : -0.000005 g-4 : 0.000071 8 C s : 3.264216 s : 3.264216 pz : 0.928069 p : 2.705518 px : 0.892069 py : 0.885379 dz2 : 0.014447 d : 0.105798 dxz : 0.033372 dyz : 0.017701 dx2y2 : 0.014941 dxy : 0.025337 f0 : 0.002709 f : 0.011609 f+1 : 0.002190 f-1 : 0.001282 f+2 : 0.000833 f-2 : 0.002047 f+3 : 0.000628 f-3 : 0.001920 g0 : 0.000108 g : 0.000950 g+1 : 0.000198 g-1 : 0.000027 g+2 : 0.000184 g-2 : 0.000115 g+3 : 0.000062 g-3 : 0.000166 g+4 : -0.000005 g-4 : 0.000096 9 C s : 3.329535 s : 3.329535 pz : 0.884279 p : 2.677597 px : 0.908260 py : 0.885058 dz2 : 0.019500 d : 0.089505 dxz : 0.041718 dyz : 0.019943 dx2y2 : 0.000725 dxy : 0.007619 f0 : 0.002234 f : 0.010744 f+1 : 0.000020 f-1 : 0.001179 f+2 : 0.001357 f-2 : 0.002575 f+3 : 0.002001 f-3 : 0.001379 g0 : 0.000220 g : 0.000953 g+1 : 0.000267 g-1 : 0.000035 g+2 : 0.000001 g-2 : 0.000302 g+3 : 0.000094 g-3 : 0.000098 g+4 : -0.000074 g-4 : 0.000012 10 C s : 3.228815 s : 3.228815 pz : 0.868506 p : 2.688826 px : 0.894429 py : 0.925891 dz2 : 0.024439 d : 0.101495 dxz : 0.043692 dyz : 0.017846 dx2y2 : 0.014446 dxy : 0.001072 f0 : 0.002824 f : 0.010848 f+1 : 0.000135 f-1 : 0.000630 f+2 : 0.002526 f-2 : 0.001531 f+3 : 0.001658 f-3 : 0.001544 g0 : 0.000226 g : 0.000948 g+1 : 0.000133 g-1 : 0.000167 g+2 : 0.000334 g-2 : -0.000019 g+3 : 0.000074 g-3 : 0.000107 g+4 : -0.000086 g-4 : 0.000013 11 C s : 3.254663 s : 3.254663 pz : 0.936456 p : 2.777619 px : 0.938041 py : 0.903122 dz2 : 0.021145 d : 0.118980 dxz : 0.028422 dyz : 0.023609 dx2y2 : 0.030200 dxy : 0.015603 f0 : 0.002565 f : 0.012053 f+1 : 0.001935 f-1 : 0.001555 f+2 : 0.002357 f-2 : 0.000932 f+3 : 0.001311 f-3 : 0.001398 g0 : 0.000120 g : 0.000974 g+1 : 0.000045 g-1 : 0.000179 g+2 : 0.000157 g-2 : 0.000160 g+3 : 0.000077 g-3 : 0.000144 g+4 : -0.000012 g-4 : 0.000104 12 C s : 3.270680 s : 3.270680 pz : 0.895691 p : 2.720886 px : 0.944944 py : 0.880251 dz2 : 0.026703 d : 0.105202 dxz : 0.017677 dyz : 0.031344 dx2y2 : 0.017432 dxy : 0.012046 f0 : -0.000131 f : 0.011774 f+1 : 0.003255 f-1 : 0.003020 f+2 : 0.000800 f-2 : 0.001424 f+3 : 0.001862 f-3 : 0.001544 g0 : 0.000123 g : 0.000941 g+1 : 0.000246 g-1 : 0.000239 g+2 : 0.000020 g-2 : 0.000182 g+3 : -0.000010 g-3 : 0.000069 g+4 : -0.000010 g-4 : 0.000083 13 C s : 3.270085 s : 3.270085 pz : 0.901976 p : 2.729379 px : 0.943993 py : 0.883410 dz2 : 0.031508 d : 0.110156 dxz : 0.017170 dyz : 0.028027 dx2y2 : 0.020865 dxy : 0.012585 f0 : 0.000121 f : 0.011924 f+1 : 0.003179 f-1 : 0.002920 f+2 : 0.000530 f-2 : 0.001930 f+3 : 0.001366 f-3 : 0.001877 g0 : 0.000094 g : 0.000950 g+1 : 0.000284 g-1 : 0.000254 g+2 : 0.000048 g-2 : 0.000126 g+3 : 0.000015 g-3 : 0.000023 g+4 : 0.000002 g-4 : 0.000105 14 C s : 3.253481 s : 3.253481 pz : 0.919322 p : 2.776274 px : 0.940250 py : 0.916702 dz2 : 0.026842 d : 0.120055 dxz : 0.027192 dyz : 0.025069 dx2y2 : 0.025359 dxy : 0.015593 f0 : 0.002934 f : 0.011877 f+1 : 0.000937 f-1 : 0.001787 f+2 : 0.001775 f-2 : 0.001782 f+3 : 0.000917 f-3 : 0.001744 g0 : 0.000200 g : 0.000983 g+1 : 0.000105 g-1 : 0.000058 g+2 : 0.000229 g-2 : 0.000110 g+3 : 0.000105 g-3 : 0.000077 g+4 : -0.000027 g-4 : 0.000126 15 H s : 0.814317 s : 0.814317 pz : 0.004712 p : 0.034183 px : 0.012351 py : 0.017120 dz2 : 0.000435 d : 0.002648 dxz : 0.000634 dyz : 0.000857 dx2y2 : 0.000420 dxy : 0.000301 f0 : 0.000162 f : 0.000413 f+1 : -0.000046 f-1 : 0.000130 f+2 : 0.000079 f-2 : 0.000071 f+3 : 0.000008 f-3 : 0.000009 16 H s : 0.811789 s : 0.811789 pz : 0.008040 p : 0.034975 px : 0.006860 py : 0.020075 dz2 : 0.001741 d : 0.002998 dxz : -0.000886 dyz : 0.000716 dx2y2 : 0.000339 dxy : 0.001088 f0 : 0.000084 f : 0.000434 f+1 : 0.000151 f-1 : 0.000023 f+2 : -0.000089 f-2 : 0.000153 f+3 : 0.000024 f-3 : 0.000088 17 H s : 0.820249 s : 0.820249 pz : 0.010693 p : 0.036304 px : 0.005698 py : 0.019913 dz2 : 0.001399 d : 0.003040 dxz : -0.000248 dyz : 0.000508 dx2y2 : 0.000083 dxy : 0.001298 f0 : -0.000018 f : 0.000437 f+1 : 0.000281 f-1 : 0.000008 f+2 : -0.000072 f-2 : 0.000103 f+3 : 0.000022 f-3 : 0.000112 18 H s : 0.790690 s : 0.790690 pz : 0.004497 p : 0.033551 px : 0.012833 py : 0.016221 dz2 : -0.000529 d : 0.002819 dxz : 0.001666 dyz : 0.001290 dx2y2 : 0.000221 dxy : 0.000171 f0 : 0.000017 f : 0.000416 f+1 : 0.000144 f-1 : 0.000164 f+2 : 0.000053 f-2 : 0.000034 f+3 : 0.000002 f-3 : 0.000002 19 H s : 0.770251 s : 0.770251 pz : 0.014286 p : 0.035572 px : 0.003309 py : 0.017977 dz2 : -0.000264 d : 0.002429 dxz : 0.002158 dyz : 0.000063 dx2y2 : -0.000825 dxy : 0.001297 f0 : 0.000117 f : 0.000389 f+1 : -0.000040 f-1 : 0.000012 f+2 : 0.000193 f-2 : 0.000010 f+3 : -0.000108 f-3 : 0.000205 20 H s : 0.790355 s : 0.790355 pz : 0.013125 p : 0.038949 px : 0.012855 py : 0.012969 dz2 : -0.000212 d : 0.003109 dxz : 0.001213 dyz : 0.001170 dx2y2 : 0.001487 dxy : -0.000550 f0 : 0.000122 f : 0.000412 f+1 : -0.000020 f-1 : -0.000011 f+2 : 0.000003 f-2 : 0.000204 f+3 : 0.000077 f-3 : 0.000037 21 H s : 0.795653 s : 0.795653 pz : 0.004390 p : 0.032925 px : 0.012544 py : 0.015991 dz2 : -0.000648 d : 0.002454 dxz : 0.001083 dyz : 0.001634 dx2y2 : 0.000173 dxy : 0.000211 f0 : 0.000014 f : 0.000414 f+1 : 0.000092 f-1 : 0.000215 f+2 : 0.000039 f-2 : 0.000050 f+3 : 0.000002 f-3 : 0.000002 22 H s : 0.802495 s : 0.802495 pz : 0.010013 p : 0.036210 px : 0.015068 py : 0.011129 dz2 : 0.001495 d : 0.003069 dxz : 0.000117 dyz : 0.000027 dx2y2 : 0.001278 dxy : 0.000152 f0 : -0.000004 f : 0.000430 f+1 : 0.000120 f-1 : 0.000156 f+2 : 0.000120 f-2 : -0.000091 f+3 : 0.000034 f-3 : 0.000095 23 H s : 0.809800 s : 0.809800 pz : 0.008939 p : 0.036657 px : 0.014794 py : 0.012924 dz2 : 0.001740 d : 0.003001 dxz : -0.000190 dyz : 0.000005 dx2y2 : 0.001065 dxy : 0.000382 f0 : 0.000067 f : 0.000430 f+1 : 0.000116 f-1 : 0.000080 f+2 : 0.000144 f-2 : -0.000092 f+3 : 0.000072 f-3 : 0.000043 24 H s : 0.797194 s : 0.797194 pz : 0.004530 p : 0.033970 px : 0.012695 py : 0.016745 dz2 : 0.000069 d : 0.002507 dxz : 0.001082 dyz : 0.000724 dx2y2 : 0.000284 dxy : 0.000347 f0 : 0.000119 f : 0.000410 f+1 : 0.000116 f-1 : 0.000021 f+2 : 0.000068 f-2 : 0.000072 f+3 : 0.000006 f-3 : 0.000007 25 Zrs : 2.303477 s : 2.303477 pz : 2.181151 p : 6.670327 px : 2.279438 py : 2.209738 dz2 : 0.412973 d : 2.631269 dxz : 0.554290 dyz : 0.558431 dx2y2 : 0.584810 dxy : 0.520766 f0 : 0.033914 f : 0.241707 f+1 : 0.019177 f-1 : 0.014894 f+2 : 0.043236 f-2 : 0.033302 f+3 : 0.066975 f-3 : 0.030209 g0 : 0.002774 g : 0.076694 g+1 : 0.008286 g-1 : 0.002612 g+2 : 0.008901 g-2 : 0.011133 g+3 : 0.012221 g-3 : 0.011584 g+4 : 0.013773 g-4 : 0.005410 SPIN 0 S s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : -0.000000 g0 : -0.000000 g : 0.000000 g+1 : 0.000000 g-1 : -0.000000 g+2 : 0.000000 g-2 : -0.000000 g+3 : 0.000000 g-3 : -0.000000 g+4 : 0.000000 g-4 : -0.000000 1 S s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 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-0.000000 g0 : -0.000000 g : -0.000000 g+1 : -0.000000 g-1 : -0.000000 g+2 : -0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 4 S s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : -0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : -0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : -0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : -0.000000 g+2 : 0.000000 g-2 : -0.000000 g+3 : -0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 g0 : -0.000000 g : -0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : -0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : -0.000000 g+4 : -0.000000 g-4 : 0.000000 7 C s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 g0 : -0.000000 g : -0.000000 g+1 : -0.000000 g-1 : -0.000000 g+2 : -0.000000 g-2 : -0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : -0.000000 8 C s : -0.000000 s : -0.000000 pz : 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dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : -0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : 0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 g0 : -0.000000 g : -0.000000 g+1 : -0.000000 g-1 : -0.000000 g+2 : 0.000000 g-2 : -0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 12 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : -0.000000 g-1 : -0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : -0.000000 g+4 : -0.000000 g-4 : -0.000000 13 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 g0 : -0.000000 g : -0.000000 g+1 : -0.000000 g-1 : -0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : -0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 14 C s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 g0 : 0.000000 g : -0.000000 g+1 : -0.000000 g-1 : -0.000000 g+2 : -0.000000 g-2 : -0.000000 g+3 : 0.000000 g-3 : -0.000000 g+4 : 0.000000 g-4 : 0.000000 15 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 16 H s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 17 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 18 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 19 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : 0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 20 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : 0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 21 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : -0.000000 22 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 23 H s : -0.000000 s : -0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 24 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : -0.000000 25 Zrs : 0.000000 s : 0.000000 pz : 0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : -0.000000 g+3 : -0.000000 g-3 : -0.000000 g+4 : -0.000000 g-4 : 0.000000 ******************************* * LOEWDIN POPULATION ANALYSIS * ******************************* -------------------------------------------- LOEWDIN FRAGMENT CHARGES AND SPIN POPULATONS -------------------------------------------- Fragment 0 : 0.711441 0.000000 Fragment 1 : -0.711441 -0.000000 ---------------------------- LOEWDIN FRAGMENT BOND ORDERS ---------------------------- 0 1 0 96.439915 5.052439 1 5.052439 153.358882 ------------------------------------------- LOEWDIN ATOMIC CHARGES AND SPIN POPULATIONS ------------------------------------------- 0 S : 0.296730 0.000000 1 S : 0.048359 -0.000000 2 S : 0.026790 0.000000 3 S : 0.043528 0.000000 4 S : 0.296034 0.000000 5 C : 0.106007 0.000000 6 C : 0.112851 0.000000 7 C : 0.112146 0.000000 8 C : 0.110587 -0.000000 9 C : 0.099422 -0.000000 10 C : 0.120736 0.000000 11 C : 0.104977 0.000000 12 C : 0.119418 0.000000 13 C : 0.119830 0.000000 14 C : 0.107259 -0.000000 15 H : -0.045572 0.000000 16 H : -0.050981 -0.000000 17 H : -0.051844 0.000000 18 H : -0.044602 0.000000 19 H : -0.060550 0.000000 20 H : -0.039016 -0.000000 21 H : -0.045226 0.000000 22 H : -0.047038 0.000000 23 H : -0.047969 0.000000 24 H : -0.044478 0.000000 25 Zr: -1.347397 -0.000000 ---------------------------------------------------- LOEWDIN REDUCED ORBITAL CHARGES AND SPIN POPULATIONS ---------------------------------------------------- CHARGE 0 S s : 5.286868 s : 5.286868 pz : 3.488358 p : 9.983412 px : 3.081624 py : 3.413430 dz2 : 0.051384 d : 0.334450 dxz : 0.073474 dyz : 0.024657 dx2y2 : 0.087796 dxy : 0.097139 f0 : 0.008330 f : 0.091434 f+1 : 0.017924 f-1 : 0.004933 f+2 : 0.008302 f-2 : 0.014948 f+3 : 0.019048 f-3 : 0.017949 g0 : 0.000567 g : 0.007106 g+1 : 0.000708 g-1 : 0.000320 g+2 : 0.000540 g-2 : 0.000766 g+3 : 0.000431 g-3 : 0.000955 g+4 : 0.001428 g-4 : 0.001391 1 S s : 5.325180 s : 5.325180 pz : 3.300437 p : 9.860363 px : 3.157931 py : 3.401996 dz2 : 0.074590 d : 0.591696 dxz : 0.165529 dyz : 0.096089 dx2y2 : 0.131135 dxy : 0.124353 f0 : 0.018703 f : 0.162581 f+1 : 0.018818 f-1 : 0.018270 f+2 : 0.025720 f-2 : 0.029388 f+3 : 0.027957 f-3 : 0.023724 g0 : 0.001292 g : 0.011820 g+1 : 0.001066 g-1 : 0.001027 g+2 : 0.001219 g-2 : 0.001677 g+3 : 0.001006 g-3 : 0.001760 g+4 : 0.001628 g-4 : 0.001146 2 S s : 5.345356 s : 5.345356 pz : 3.012407 p : 9.867479 px : 3.409423 py : 3.445649 dz2 : 0.222728 d : 0.586018 dxz : 0.119175 dyz : 0.161829 dx2y2 : 0.040288 dxy : 0.041998 f0 : 0.039465 f : 0.162671 f+1 : 0.027513 f-1 : 0.031901 f+2 : 0.019662 f-2 : 0.033582 f+3 : 0.006847 f-3 : 0.003700 g0 : 0.001542 g : 0.011687 g+1 : 0.001709 g-1 : 0.001753 g+2 : 0.001362 g-2 : 0.002272 g+3 : 0.001588 g-3 : 0.001088 g+4 : 0.000168 g-4 : 0.000205 3 S s : 5.326801 s : 5.326801 pz : 3.222133 p : 9.861574 px : 3.155116 py : 3.484325 dz2 : 0.107541 d : 0.594834 dxz : 0.178929 dyz : 0.082428 dx2y2 : 0.114377 dxy : 0.111560 f0 : 0.026780 f : 0.161494 f+1 : 0.028049 f-1 : 0.024133 f+2 : 0.018367 f-2 : 0.021828 f+3 : 0.024040 f-3 : 0.018296 g0 : 0.001131 g : 0.011770 g+1 : 0.001668 g-1 : 0.001527 g+2 : 0.001471 g-2 : 0.001506 g+3 : 0.000409 g-3 : 0.001076 g+4 : 0.001740 g-4 : 0.001241 4 S s : 5.286402 s : 5.286402 pz : 3.494375 p : 9.987073 px : 3.073435 py : 3.419262 dz2 : 0.044807 d : 0.332816 dxz : 0.060714 dyz : 0.021127 dx2y2 : 0.098767 dxy : 0.107400 f0 : 0.007280 f : 0.090629 f+1 : 0.013310 f-1 : 0.006257 f+2 : 0.006165 f-2 : 0.013137 f+3 : 0.024733 f-3 : 0.019746 g0 : 0.000521 g : 0.007046 g+1 : 0.000625 g-1 : 0.000239 g+2 : 0.000490 g-2 : 0.000894 g+3 : 0.000165 g-3 : 0.000753 g+4 : 0.001841 g-4 : 0.001517 5 C s : 2.559697 s : 2.559697 pz : 0.935441 p : 2.648610 px : 0.929102 py : 0.784066 dz2 : 0.137785 d : 0.550217 dxz : 0.163918 dyz : 0.059338 dx2y2 : 0.080715 dxy : 0.108460 f0 : 0.029705 f : 0.125019 f+1 : 0.021548 f-1 : 0.012591 f+2 : 0.022376 f-2 : 0.016124 f+3 : 0.011127 f-3 : 0.011548 g0 : 0.001983 g : 0.010451 g+1 : 0.001946 g-1 : 0.000646 g+2 : 0.001512 g-2 : 0.000754 g+3 : 0.001274 g-3 : 0.000550 g+4 : 0.000754 g-4 : 0.001032 6 C s : 2.557220 s : 2.557220 pz : 0.919062 p : 2.645968 px : 0.929311 py : 0.797594 dz2 : 0.117541 d : 0.549122 dxz : 0.191476 dyz : 0.085148 dx2y2 : 0.076355 dxy : 0.078602 f0 : 0.022559 f : 0.124479 f+1 : 0.035030 f-1 : 0.020261 f+2 : 0.014430 f-2 : 0.004916 f+3 : 0.010871 f-3 : 0.016413 g0 : 0.001821 g : 0.010360 g+1 : 0.002418 g-1 : 0.001231 g+2 : 0.001240 g-2 : 0.000302 g+3 : 0.001114 g-3 : 0.000182 g+4 : 0.000777 g-4 : 0.001275 7 C s : 2.556766 s : 2.556766 pz : 0.917668 p : 2.643594 px : 0.931105 py : 0.794821 dz2 : 0.122241 d : 0.552449 dxz : 0.179994 dyz : 0.103312 dx2y2 : 0.077296 dxy : 0.069606 f0 : 0.015683 f : 0.124698 f+1 : 0.042594 f-1 : 0.020180 f+2 : 0.011129 f-2 : 0.009640 f+3 : 0.011053 f-3 : 0.014419 g0 : 0.001781 g : 0.010347 g+1 : 0.002152 g-1 : 0.001242 g+2 : 0.001440 g-2 : 0.000337 g+3 : 0.000997 g-3 : 0.000555 g+4 : 0.000704 g-4 : 0.001139 8 C s : 2.559627 s : 2.559627 pz : 0.933005 p : 2.646119 px : 0.923973 py : 0.789141 dz2 : 0.150253 d : 0.548471 dxz : 0.146728 dyz : 0.053077 dx2y2 : 0.082258 dxy : 0.116155 f0 : 0.020273 f : 0.124768 f+1 : 0.032195 f-1 : 0.008522 f+2 : 0.019075 f-2 : 0.025730 f+3 : 0.009025 f-3 : 0.009947 g0 : 0.001471 g : 0.010428 g+1 : 0.002146 g-1 : 0.000440 g+2 : 0.001712 g-2 : 0.000948 g+3 : 0.001211 g-3 : 0.000929 g+4 : 0.000603 g-4 : 0.000967 9 C s : 2.559827 s : 2.559827 pz : 0.925353 p : 2.668182 px : 0.949557 py : 0.793272 dz2 : 0.152474 d : 0.538894 dxz : 0.140141 dyz : 0.110531 dx2y2 : 0.089408 dxy : 0.046340 f0 : 0.029848 f : 0.123255 f+1 : 0.021350 f-1 : 0.007120 f+2 : 0.021825 f-2 : 0.027838 f+3 : 0.009864 f-3 : 0.005410 g0 : 0.001439 g : 0.010419 g+1 : 0.002427 g-1 : 0.000357 g+2 : 0.001505 g-2 : 0.001052 g+3 : 0.001445 g-3 : 0.001312 g+4 : 0.000612 g-4 : 0.000271 10 C s : 2.559703 s : 2.559703 pz : 0.923173 p : 2.646260 px : 0.864525 py : 0.858561 dz2 : 0.152756 d : 0.539213 dxz : 0.128531 dyz : 0.120898 dx2y2 : 0.046173 dxy : 0.090855 f0 : 0.031057 f : 0.123658 f+1 : 0.012833 f-1 : 0.014268 f+2 : 0.029110 f-2 : 0.021301 f+3 : 0.007001 f-3 : 0.008087 g0 : 0.001441 g : 0.010431 g+1 : 0.001299 g-1 : 0.001512 g+2 : 0.001041 g-2 : 0.001492 g+3 : 0.001195 g-3 : 0.001613 g+4 : 0.000594 g-4 : 0.000244 11 C s : 2.559201 s : 2.559201 pz : 0.935248 p : 2.646145 px : 0.856700 py : 0.854197 dz2 : 0.152140 d : 0.554015 dxz : 0.100073 dyz : 0.102226 dx2y2 : 0.116676 dxy : 0.082900 f0 : 0.022141 f : 0.125265 f+1 : 0.018744 f-1 : 0.020666 f+2 : 0.024910 f-2 : 0.019397 f+3 : 0.009300 f-3 : 0.010108 g0 : 0.001613 g : 0.010398 g+1 : 0.001152 g-1 : 0.001381 g+2 : 0.000904 g-2 : 0.001685 g+3 : 0.001019 g-3 : 0.001051 g+4 : 0.000587 g-4 : 0.001006 12 C s : 2.555600 s : 2.555600 pz : 0.918617 p : 2.639425 px : 0.855862 py : 0.864946 dz2 : 0.120305 d : 0.550243 dxz : 0.138609 dyz : 0.145380 dx2y2 : 0.068372 dxy : 0.077577 f0 : 0.015880 f : 0.124943 f+1 : 0.031611 f-1 : 0.031927 f+2 : 0.008054 f-2 : 0.011421 f+3 : 0.014582 f-3 : 0.011468 g0 : 0.001783 g : 0.010372 g+1 : 0.001697 g-1 : 0.001893 g+2 : 0.000254 g-2 : 0.001374 g+3 : 0.000832 g-3 : 0.000667 g+4 : 0.000729 g-4 : 0.001142 13 C s : 2.556397 s : 2.556397 pz : 0.921608 p : 2.637951 px : 0.854976 py : 0.861368 dz2 : 0.117958 d : 0.550674 dxz : 0.141994 dyz : 0.137874 dx2y2 : 0.076975 dxy : 0.075874 f0 : 0.020816 f : 0.124774 f+1 : 0.028741 f-1 : 0.029495 f+2 : 0.004532 f-2 : 0.013975 f+3 : 0.013617 f-3 : 0.013598 g0 : 0.001819 g : 0.010375 g+1 : 0.001768 g-1 : 0.001986 g+2 : 0.000211 g-2 : 0.001270 g+3 : 0.000698 g-3 : 0.000613 g+4 : 0.000734 g-4 : 0.001276 14 C s : 2.560071 s : 2.560071 pz : 0.934457 p : 2.646482 px : 0.857670 py : 0.854355 dz2 : 0.142213 d : 0.550982 dxz : 0.097525 dyz : 0.119933 dx2y2 : 0.110484 dxy : 0.080826 f0 : 0.028584 f : 0.124810 f+1 : 0.016223 f-1 : 0.018684 f+2 : 0.017320 f-2 : 0.022054 f+3 : 0.007986 f-3 : 0.013959 g0 : 0.001951 g : 0.010396 g+1 : 0.001244 g-1 : 0.001312 g+2 : 0.000728 g-2 : 0.001575 g+3 : 0.000995 g-3 : 0.000875 g+4 : 0.000648 g-4 : 0.001067 15 H s : 0.783344 s : 0.783344 pz : 0.085070 p : 0.189900 px : 0.050931 py : 0.053899 dz2 : 0.020153 d : 0.063164 dxz : 0.018049 dyz : 0.017248 dx2y2 : 0.003967 dxy : 0.003748 f0 : 0.002914 f : 0.009164 f+1 : 0.002157 f-1 : 0.001844 f+2 : 0.001077 f-2 : 0.000992 f+3 : 0.000102 f-3 : 0.000078 16 H s : 0.784841 s : 0.784841 pz : 0.064304 p : 0.193331 px : 0.070449 py : 0.058578 dz2 : 0.016983 d : 0.063562 dxz : 0.014304 dyz : 0.009114 dx2y2 : 0.010042 dxy : 0.013120 f0 : 0.001237 f : 0.009246 f+1 : 0.002706 f-1 : 0.000247 f+2 : 0.001465 f-2 : 0.001857 f+3 : 0.000762 f-3 : 0.000973 17 H s : 0.785387 s : 0.785387 pz : 0.055819 p : 0.193417 px : 0.077441 py : 0.060157 dz2 : 0.013365 d : 0.063760 dxz : 0.015723 dyz : 0.006277 dx2y2 : 0.012033 dxy : 0.016363 f0 : 0.000665 f : 0.009280 f+1 : 0.002846 f-1 : 0.000108 f+2 : 0.001511 f-2 : 0.001511 f+3 : 0.001151 f-3 : 0.001487 18 H s : 0.781926 s : 0.781926 pz : 0.087423 p : 0.190538 px : 0.046257 py : 0.056858 dz2 : 0.019255 d : 0.062959 dxz : 0.020263 dyz : 0.019745 dx2y2 : 0.001753 dxy : 0.001942 f0 : 0.002855 f : 0.009179 f+1 : 0.002743 f-1 : 0.002438 f+2 : 0.000567 f-2 : 0.000533 f+3 : 0.000021 f-3 : 0.000021 19 H s : 0.787290 s : 0.787290 pz : 0.045307 p : 0.199749 px : 0.097055 py : 0.057387 dz2 : 0.005307 d : 0.064255 dxz : 0.022398 dyz : 0.000718 dx2y2 : 0.014493 dxy : 0.021339 f0 : 0.001243 f : 0.009256 f+1 : 0.001212 f-1 : 0.000193 f+2 : 0.002147 f-2 : 0.000127 f+3 : 0.001636 f-3 : 0.002698 20 H s : 0.777906 s : 0.777906 pz : 0.042307 p : 0.189091 px : 0.078188 py : 0.068596 dz2 : 0.005088 d : 0.062829 dxz : 0.011822 dyz : 0.010787 dx2y2 : 0.020996 dxy : 0.014136 f0 : 0.001262 f : 0.009189 f+1 : 0.000673 f-1 : 0.000674 f+2 : 0.000064 f-2 : 0.002189 f+3 : 0.002184 f-3 : 0.002143 21 H s : 0.781831 s : 0.781831 pz : 0.088191 p : 0.190843 px : 0.053895 py : 0.048758 dz2 : 0.019519 d : 0.063384 dxz : 0.019950 dyz : 0.020015 dx2y2 : 0.002085 dxy : 0.001815 f0 : 0.002876 f : 0.009167 f+1 : 0.002498 f-1 : 0.002657 f+2 : 0.000530 f-2 : 0.000560 f+3 : 0.000018 f-3 : 0.000028 22 H s : 0.782120 s : 0.782120 pz : 0.056809 p : 0.192145 px : 0.062445 py : 0.072891 dz2 : 0.014030 d : 0.063501 dxz : 0.010140 dyz : 0.012051 dx2y2 : 0.015672 dxy : 0.011608 f0 : 0.000732 f : 0.009272 f+1 : 0.001223 f-1 : 0.001767 f+2 : 0.001600 f-2 : 0.001496 f+3 : 0.001168 f-3 : 0.001286 23 H s : 0.783183 s : 0.783183 pz : 0.063062 p : 0.192045 px : 0.063939 py : 0.065044 dz2 : 0.016600 d : 0.063494 dxz : 0.011688 dyz : 0.011358 dx2y2 : 0.013335 dxy : 0.010513 f0 : 0.001136 f : 0.009246 f+1 : 0.001648 f-1 : 0.001339 f+2 : 0.001797 f-2 : 0.001475 f+3 : 0.001022 f-3 : 0.000829 24 H s : 0.781866 s : 0.781866 pz : 0.086203 p : 0.190431 px : 0.051888 py : 0.052341 dz2 : 0.020075 d : 0.063045 dxz : 0.018524 dyz : 0.017825 dx2y2 : 0.003324 dxy : 0.003298 f0 : 0.002923 f : 0.009135 f+1 : 0.002107 f-1 : 0.002158 f+2 : 0.000870 f-2 : 0.000945 f+3 : 0.000065 f-3 : 0.000067 25 Zrs : 2.109995 s : 2.109995 pz : 2.208724 p : 6.544699 px : 2.204331 py : 2.131645 dz2 : 0.504509 d : 3.054662 dxz : 0.743261 dyz : 0.637943 dx2y2 : 0.569072 dxy : 0.599878 f0 : 0.136406 f : 0.979141 f+1 : 0.134886 f-1 : 0.108095 f+2 : 0.137210 f-2 : 0.179840 f+3 : 0.163096 f-3 : 0.119608 g0 : 0.049606 g : 0.658900 g+1 : 0.068013 g-1 : 0.059445 g+2 : 0.064854 g-2 : 0.082425 g+3 : 0.089390 g-3 : 0.085910 g+4 : 0.077373 g-4 : 0.081885 SPIN 0 S s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 g0 : -0.000000 g : -0.000000 g+1 : -0.000000 g-1 : -0.000000 g+2 : 0.000000 g-2 : -0.000000 g+3 : 0.000000 g-3 : -0.000000 g+4 : 0.000000 g-4 : -0.000000 1 S s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : -0.000000 g+4 : 0.000000 g-4 : 0.000000 2 S s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : -0.000000 g-2 : 0.000000 g+3 : -0.000000 g-3 : -0.000000 g+4 : 0.000000 g-4 : 0.000000 3 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : -0.000000 g0 : -0.000000 g : 0.000000 g+1 : 0.000000 g-1 : -0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 4 S s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 g0 : -0.000000 g : -0.000000 g+1 : -0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : -0.000000 g+3 : -0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : -0.000000 5 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 g0 : 0.000000 g : -0.000000 g+1 : -0.000000 g-1 : -0.000000 g+2 : -0.000000 g-2 : -0.000000 g+3 : -0.000000 g-3 : -0.000000 g+4 : -0.000000 g-4 : 0.000000 6 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : -0.000000 g : 0.000000 g+1 : -0.000000 g-1 : 0.000000 g+2 : -0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 7 C s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : -0.000000 g-1 : 0.000000 g+2 : -0.000000 g-2 : -0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 8 C s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : 0.000000 f : -0.000000 f+1 : -0.000000 f-1 : -0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 g0 : 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0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : -0.000000 11 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 g0 : -0.000000 g : 0.000000 g+1 : -0.000000 g-1 : -0.000000 g+2 : 0.000000 g-2 : -0.000000 g+3 : -0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 12 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : -0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 13 C s : 0.000000 s : 0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : 0.000000 g0 : -0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : -0.000000 g-3 : 0.000000 g+4 : 0.000000 g-4 : 0.000000 14 C s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : -0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : -0.000000 f-3 : -0.000000 g0 : -0.000000 g : 0.000000 g+1 : -0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : -0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 15 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 16 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 17 H s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000000 px : -0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : -0.000000 f : 0.000000 f+1 : -0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 18 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : -0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : -0.000000 19 H s : 0.000000 s : 0.000000 pz : -0.000000 p : -0.000000 px : 0.000000 py : -0.000000 dz2 : -0.000000 d : 0.000000 dxz : -0.000000 dyz : 0.000000 dx2y2 : -0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : -0.000000 f-3 : 0.000000 20 H s : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : -0.000000 21 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : -0.000000 22 H s : -0.000000 s : -0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : 0.000000 d : 0.000000 dxz : 0.000000 dyz : -0.000000 dx2y2 : 0.000000 dxy : 0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 23 H s : -0.000000 s : -0.000000 pz : 0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : -0.000000 f+3 : 0.000000 f-3 : 0.000000 24 H s : 0.000000 s : 0.000000 pz : -0.000000 p : 0.000000 px : 0.000000 py : 0.000000 dz2 : -0.000000 d : 0.000000 dxz : 0.000000 dyz : 0.000000 dx2y2 : 0.000000 dxy : -0.000000 f0 : 0.000000 f : 0.000000 f+1 : 0.000000 f-1 : 0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : 0.000000 25 Zrs : -0.000000 s : -0.000000 pz : -0.000000 p : -0.000000 px : -0.000000 py : -0.000000 dz2 : -0.000000 d : -0.000000 dxz : -0.000000 dyz : -0.000000 dx2y2 : -0.000000 dxy : -0.000000 f0 : -0.000000 f : 0.000000 f+1 : 0.000000 f-1 : -0.000000 f+2 : 0.000000 f-2 : 0.000000 f+3 : 0.000000 f-3 : -0.000000 g0 : 0.000000 g : 0.000000 g+1 : 0.000000 g-1 : 0.000000 g+2 : 0.000000 g-2 : 0.000000 g+3 : 0.000000 g-3 : 0.000000 g+4 : -0.000000 g-4 : 0.000000 ***************************** * MAYER POPULATION ANALYSIS * ***************************** NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 S 16.2530 16.0000 -0.2530 1.9967 1.9967 -0.0000 1 S 16.0069 16.0000 -0.0069 2.3303 2.3303 0.0000 2 S 15.9817 16.0000 0.0183 2.3330 2.3330 0.0000 3 S 16.0074 16.0000 -0.0074 2.3290 2.3290 -0.0000 4 S 16.2533 16.0000 -0.2533 1.9913 1.9913 -0.0000 5 C 6.0974 6.0000 -0.0974 3.8368 3.8368 0.0000 6 C 6.1527 6.0000 -0.1527 3.8285 3.8285 0.0000 7 C 6.1496 6.0000 -0.1496 3.8103 3.8103 -0.0000 8 C 6.0881 6.0000 -0.0881 3.7990 3.7990 0.0000 9 C 6.1083 6.0000 -0.1083 3.7615 3.7615 0.0000 10 C 6.0309 6.0000 -0.0309 3.8398 3.8398 -0.0000 11 C 6.1643 6.0000 -0.1643 3.8373 3.8373 -0.0000 12 C 6.1095 6.0000 -0.1095 3.8307 3.8307 0.0000 13 C 6.1225 6.0000 -0.1225 3.8479 3.8479 -0.0000 14 C 6.1627 6.0000 -0.1627 3.8613 3.8613 -0.0000 15 H 0.8516 1.0000 0.1484 0.9844 0.9844 0.0000 16 H 0.8502 1.0000 0.1498 1.0062 1.0062 0.0000 17 H 0.8600 1.0000 0.1400 1.0167 1.0167 -0.0000 18 H 0.8275 1.0000 0.1725 0.9817 0.9817 0.0000 19 H 0.8086 1.0000 0.1914 0.9800 0.9800 -0.0000 20 H 0.8328 1.0000 0.1672 1.0030 1.0030 0.0000 21 H 0.8314 1.0000 0.1686 0.9949 0.9949 -0.0000 22 H 0.8422 1.0000 0.1578 1.0088 1.0088 -0.0000 23 H 0.8499 1.0000 0.1501 1.0143 1.0143 -0.0000 24 H 0.8341 1.0000 0.1659 0.9996 0.9996 -0.0000 25 Zr 11.9235 12.0000 0.0765 6.3060 6.3060 -0.0000 Mayer bond orders larger than 0.100000 B( 0-S , 1-S ) : 0.9438 B( 0-S , 25-Zr) : 0.9126 B( 1-S , 2-S ) : 1.0447 B( 1-S , 25-Zr) : 0.2464 B( 2-S , 3-S ) : 1.0477 B( 2-S , 25-Zr) : 0.1009 B( 3-S , 4-S ) : 0.9397 B( 3-S , 25-Zr) : 0.2442 B( 4-S , 25-Zr) : 0.9125 B( 5-C , 6-C ) : 1.3008 B( 5-C , 9-C ) : 1.2335 B( 5-C , 15-H ) : 0.9138 B( 5-C , 25-Zr) : 0.3285 B( 6-C , 7-C ) : 1.1830 B( 6-C , 16-H ) : 0.9200 B( 6-C , 25-Zr) : 0.3855 B( 7-C , 8-C ) : 1.2805 B( 7-C , 17-H ) : 0.9293 B( 7-C , 25-Zr) : 0.3855 B( 8-C , 9-C ) : 1.2322 B( 8-C , 18-H ) : 0.9065 B( 8-C , 25-Zr) : 0.3357 B( 9-C , 19-H ) : 0.9016 B( 9-C , 25-Zr) : 0.3834 B( 10-C , 11-C ) : 1.2762 B( 10-C , 14-C ) : 1.2778 B( 10-C , 20-H ) : 0.8959 B( 10-C , 25-Zr) : 0.3461 B( 11-C , 12-C ) : 1.2828 B( 11-C , 21-H ) : 0.9061 B( 11-C , 25-Zr) : 0.3211 B( 12-C , 13-C ) : 1.1879 B( 12-C , 22-H ) : 0.9160 B( 12-C , 25-Zr) : 0.4091 B( 13-C , 14-C ) : 1.3027 B( 13-C , 23-H ) : 0.9203 B( 13-C , 25-Zr) : 0.4014 B( 14-C , 24-H ) : 0.9078 B( 14-C , 25-Zr) : 0.3137 ------------------- LOCAL SPIN ANALYSIS (Loewdin* projector) ------------------- (1) A.E. Clark; E.R. Davison J. Chem. Phys. (2001), 115(16), pp 7382-7392 (2) C. Herrmann, M. Reiher, B.A. Hess J. Chem. Phys. (2005) 122, art 034102-1 Number of fragments = 2 Number of basis functions = 1301 Number of atoms = 26 ... Fragment AO indices were mapped ... intra-fragment orthogonalization completed ... Global Loewdin orthogonalizer constructed ... Loewdin orthogonalized occupied orbitals constructed 1 2 ---------------------------------- 1 : 5.4112 2 : -5.4112 5.4112 Seff(A) -------------------------- 1 : 0.0000 1.8793 2 : -0.0000 1.8793 ------- TIMINGS ------- Total SCF time: 0 days 0 hours 9 min 29 sec Total time .... 569.973 sec Sum of individual times .... 558.380 sec ( 98.0%) SCF preparation .... 1.889 sec ( 0.3%) Fock matrix formation .... 452.440 sec ( 79.4%) Startup .... 3.194 sec ( 0.7% of F) Split-RI-J .... 83.226 sec ( 18.4% of F) XC integration .... 349.022 sec ( 77.1% of F) XC Preparation .... 0.000 sec ( 0.0% of XC) Basis function eval. .... 8.054 sec ( 2.3% of XC) Density eval. .... 100.833 sec ( 28.9% of XC) XC-Functional eval. .... 1.313 sec ( 0.4% of XC) XC-Potential eval. .... 122.370 sec ( 35.1% of XC) Diagonalization .... 0.000 sec ( 0.0%) Density matrix formation .... 13.069 sec ( 2.3%) Total Energy calculation .... 4.078 sec ( 0.7%) Population analysis .... 1.842 sec ( 0.3%) Orbital Transformation .... 10.686 sec ( 1.9%) Orbital Orthonormalization .... 0.000 sec ( 0.0%) DIIS solution .... 72.502 sec ( 12.7%) SOSCF solution .... 1.781 sec ( 0.3%) NR solution .... 0.095 sec ( 0.0%) Finished LeanSCF after 570.7 sec Maximum memory used throughout the entire LEANSCF-calculation: 163.3 MB ------------------------- -------------------- FINAL SINGLE POINT ENERGY -2425.153522844012 ------------------------- -------------------- ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ ------------------------------------------------------------------------------ ORCA PROPERTY CALCULATIONS ------------------------------------------------------------------------------ GBWName ... Cp2ZrS5.gbw Number of atoms ... 26 Number of basis functions ... 1301 Max core memory ... 4000 MB Electric properties: Dipole moment ... YES Quadrupole moment ... NO Static polarizability (Dipole/Dipole) ... NO Static polarizability (Dipole/Quad.) ... NO Static polarizability (Quad./Quad.) ... NO Static polarizability (Velocity) ... NO Static hyperpolarizability ... NO Atomic electric properties: Dipole moment ... NO Quadrupole moment ... NO Static polarizability ... NO Choice of electric origin ... Center of mass Position of electric origin ... 0.037738 -0.016203 0.001946 General magnetic properties: Magnetizability ... NO EPR properties: g-Tensor (aka g-matrix) ... NO Zero-Field splitting spin-orbit ... NO Zero-field splitting spin-spin ... NO Hyperfine couplings ... NO ( 0 nuclei) Quadrupole couplings ... NO ( 0 nuclei) Contact density ... NO ( 0 nuclei) NMR properties: Chemical shifts ... NO ( 0 nuclei) Spin-rotation constants ... NO ( 0 nuclei) Spin-spin couplings ... NO ( 0 nuclei, 0 pairs) Choice of magnetic origin ... GIAO Position of magnetic origin ... 0.000000 0.000000 0.000000 Properties with geometric perturbations: SCF Hessian ... NO IR spectrum ... NO VCD spectrum ... NO X-ray spectroscopy properties: SCF XES/XAS/RIXS spectra ... NO SCF SOC stabilization energy ... NO Diagonal Born-Oppenheimer correction ... NO ------------- DIPOLE MOMENT ------------- Method : SCF Type of density : Electron Density Multiplicity : 1 Irrep : 0 Energy : -2425.1535228440116043 Eh Basis : AO X Y Z Electronic contribution: -40.268092560 0.606324958 -0.357556078 Nuclear contribution : 38.001501986 -0.011647761 0.269295732 ----------------------------------------- Total Dipole Moment : -2.266590573 0.594677197 -0.088260346 ----------------------------------------- Magnitude (a.u.) : 2.344965604 Magnitude (Debye) : 5.960428882 -------------------- Rotational spectrum -------------------- Rotational constants in cm-1: 0.015178 0.009025 0.008853 Rotational constants in MHz : 455.010899 270.560782 265.399933 Dipole components along the rotational axes: x,y,z [a.u.] : -2.268244 0.581638 -0.125023 x,y,z [Debye]: -5.765418 1.478407 -0.317783 Dipole moment calculation done in 0.2 sec Maximum memory used throughout the entire PROP-calculation: 155.4 MB -------------------------------------------------------------------------------- EDA-NOCV -------------------------------------------------------------------------------- ------------------------ Calculation on Fragments ------------------------ Writing fragment input files: Cp2ZrS5_frag1.inp Cp2ZrS5_frag2.inp SPC Fragment 1 .... done ( 118.798 sec) SPC Fragment 2 .... done ( 329.178 sec) Total time for Fragments 447.977 sec Maximum memory used throughout the entire EDA-calculation: 26.4 MB ************************************************************ * Program running with 16 parallel MPI-processes * * working on a common directory * ************************************************************ --------------------- EDA-NOCV analysis --------------------- -------------------------------------------------------------------------------- Energy Decomposition Analysis -------------------------------------------------------------------------------- Energy Term Hartree Kcal/mol -------------------------------------------------------------------------------- Bond Energy -0.2416886955 -151.66 Orbital Energy -0.3754127799 -235.58 Electrostatic Energy -0.2803610264 -175.93 Pauli Energy 0.6306076892 395.71 Delta E^0(XC) -0.2161830744 -135.66 Delta Dispersion 0.0000000000 0.00 -------------------------------------------------------------------------------- NOCV analysis Alpha -------------------------------------------------------------------------------- negative eigen. positive eigen. DE_k DT_k DV_k (e) (e) (Kcal/mol) (Kcal/mol) (Kcal/mol) -------------------------------------------------------------------------------- -0.3633979825 0.3633979825 -9.04 -197.84 188.80 -0.3447181390 0.3447181390 -2.33 -215.21 212.87 -0.2157783844 0.2157783844 -7.18 -142.18 135.00 -0.1148694790 0.1148694790 -1.37 -28.55 27.17 -0.0858719228 0.0858719228 -1.15 -34.30 33.14 -0.0791893582 0.0791893582 -0.57 -48.26 47.69 -0.0672729399 0.0672729399 -0.60 -26.02 25.42 -0.0563942626 0.0563942626 -0.27 -32.29 32.02 -0.0508097578 0.0508097578 0.02 -22.66 22.69 -0.0466013053 0.0466013053 -0.15 -51.18 51.03 -0.0420698290 0.0420698290 -0.19 -45.32 45.13 -0.0410471990 0.0410471990 -0.16 -25.26 25.10 -0.0280962675 0.0280962675 -0.00 -9.47 9.47 -0.0254558356 0.0254558356 -0.10 -23.68 23.58 -0.0251371439 0.0251371439 -0.09 -24.97 24.88 -0.0232864676 0.0232864676 -0.04 -7.17 7.13 -0.0202776213 0.0202776213 -0.04 -5.61 5.57 -0.0186025650 0.0186025650 -0.03 1.24 -1.27 -0.0180223851 0.0180223851 -0.04 1.29 -1.33 -0.0166886771 0.0166886771 0.01 4.27 -4.26 -0.0155522343 0.0155522343 -0.04 0.26 -0.30 -0.0152465766 0.0152465766 -0.02 -12.62 12.59 -0.0145529113 0.0145529113 -0.04 -8.89 8.84 -0.0137699743 0.0137699743 -0.05 -6.80 6.75 -0.0126430331 0.0126430331 -0.04 -6.28 6.24 -0.0116263870 0.0116263870 -0.00 3.78 -3.79 -0.0108498900 0.0108498900 0.00 3.80 -3.80 -0.0100166329 0.0100166329 -0.01 2.58 -2.58 -0.0095577963 0.0095577963 -0.00 1.40 -1.41 -0.0094364113 0.0094364113 -0.00 -3.27 3.27 -0.0080100085 0.0080100085 0.00 2.00 -2.00 -0.0077577593 0.0077577593 0.01 3.09 -3.08 -0.0070682263 0.0070682263 0.02 2.00 -1.98 -0.0066569231 0.0066569231 0.01 2.90 -2.89 -0.0054179319 0.0054179319 0.01 1.65 -1.64 -0.0049104652 0.0049104652 0.00 1.52 -1.52 -0.0046500779 0.0046500779 0.00 1.32 -1.32 -0.0045516617 0.0045516617 -0.00 0.82 -0.82 -0.0041780542 0.0041780542 -0.00 -0.74 0.74 -0.0039008845 0.0039008845 0.00 0.99 -0.99 -0.0038110431 0.0038110431 0.00 1.19 -1.19 -0.0029952279 0.0029952279 0.00 0.82 -0.82 -0.0028018569 0.0028018569 0.00 0.70 -0.69 -0.0024914933 0.0024914933 0.00 0.06 -0.06 -0.0021921513 0.0021921513 0.00 0.45 -0.45 -0.0019725558 0.0019725558 0.00 0.20 -0.20 -0.0011920913 0.0011920913 -0.00 -0.93 0.93 -0.0011813464 0.0011813464 -0.00 -0.95 0.95 -0.0008845609 0.0008845609 -0.00 -8.63 8.63 -0.0008791982 0.0008791982 -0.00 -8.68 8.67 -0.0008629149 0.0008629149 -0.00 -8.22 8.22 -0.0008611954 0.0008611954 -0.00 -8.32 8.32 -0.0007614406 0.0007614406 0.00 -5.60 5.60 -0.0007577725 0.0007577725 0.00 -5.60 5.60 -0.0004754763 0.0004754763 -0.00 -5.58 5.58 -0.0004692848 0.0004692848 -0.00 -5.62 5.62 -0.0004045440 0.0004045440 -0.00 -2.55 2.55 -0.0004031674 0.0004031674 -0.00 -2.70 2.70 -0.0003440930 0.0003440930 0.00 -1.32 1.32 -0.0003362353 0.0003362353 0.00 -1.50 1.50 -0.0003051542 0.0003051542 -0.00 -3.01 3.01 -0.0003005329 0.0003005329 -0.00 -3.00 3.00 -0.0001463110 0.0001463110 0.00 -0.27 0.27 -0.0001275942 0.0001275942 0.00 -0.25 0.25 -0.0001157748 0.0001157748 -0.00 1.19 -1.19 -0.0000671254 0.0000671254 -0.00 0.55 -0.55 -0.0000663777 0.0000663777 -0.00 0.77 -0.77 -0.0000652730 0.0000652730 0.00 -0.12 0.12 -0.0000630723 0.0000630723 0.00 -0.18 0.18 -0.0000612631 0.0000612631 0.00 -0.18 0.18 -0.0000610536 0.0000610536 0.00 -0.18 0.18 -0.0000582656 0.0000582656 0.00 0.70 -0.70 -0.0000456565 0.0000456565 0.00 -0.05 0.05 -0.0000421886 0.0000421886 0.00 0.01 -0.01 -0.0000400937 0.0000400937 0.00 0.66 -0.66 -0.0000396255 0.0000396255 0.00 3.46 -3.46 -0.0000395669 0.0000395669 0.00 3.25 -3.25 -0.0000359931 0.0000359931 0.00 0.01 -0.01 -0.0000101528 0.0000101528 0.00 1.19 -1.19 -0.0000100742 0.0000100742 0.00 1.20 -1.20 -0.0000027664 0.0000027664 -0.00 0.01 -0.01 Sum_k Alpha: -23.49 -1000.70 977.20 -------------------------------------------------------------------------------- NOCV analysis Beta -------------------------------------------------------------------------------- negative eigen. positive eigen. DE_k DT_k DV_k (e) (e) (Kcal/mol) (Kcal/mol) (Kcal/mol) -------------------------------------------------------------------------------- -0.8532167873 0.8532167873 -100.54 152.14 -252.67 -0.8469278725 0.8469278725 -94.27 178.70 -272.97 -0.2139592413 0.2139592413 -8.25 -111.51 103.27 -0.1085768042 0.1085768042 -2.01 -46.85 44.84 -0.0764961455 0.0764961455 -1.55 -21.32 19.76 -0.0712324185 0.0712324185 -1.54 3.20 -4.74 -0.0617457879 0.0617457879 -1.06 -10.59 9.54 -0.0595561717 0.0595561717 -0.79 -8.18 7.39 -0.0537187239 0.0537187239 -1.10 -3.36 2.26 -0.0481978675 0.0481978675 -0.42 -28.41 27.99 -0.0320577214 0.0320577214 -0.13 5.35 -5.48 -0.0311595179 0.0311595179 -0.22 3.87 -4.09 -0.0247629373 0.0247629373 -0.12 -10.67 10.55 -0.0215363656 0.0215363656 -0.09 -17.98 17.90 -0.0184977501 0.0184977501 -0.06 -4.61 4.55 -0.0172638198 0.0172638198 0.06 10.10 -10.04 -0.0167697741 0.0167697741 -0.01 5.30 -5.31 -0.0162422094 0.0162422094 -0.05 1.10 -1.15 -0.0144738566 0.0144738566 -0.01 5.60 -5.60 -0.0129596481 0.0129596481 -0.01 4.42 -4.43 -0.0125961350 0.0125961350 -0.03 -7.48 7.45 -0.0116598351 0.0116598351 -0.02 -3.31 3.29 -0.0113687000 0.0113687000 -0.01 1.74 -1.76 -0.0105948034 0.0105948034 0.01 4.51 -4.50 -0.0101626844 0.0101626844 0.04 4.36 -4.33 -0.0091892144 0.0091892144 0.01 2.25 -2.25 -0.0088915315 0.0088915315 0.01 3.81 -3.80 -0.0083827373 0.0083827373 0.02 3.27 -3.24 -0.0083169507 0.0083169507 -0.00 -0.95 0.94 -0.0082045892 0.0082045892 -0.00 -2.98 2.98 -0.0066457009 0.0066457009 0.01 3.28 -3.26 -0.0064896740 0.0064896740 0.01 3.87 -3.87 -0.0058974411 0.0058974411 -0.01 -4.30 4.29 -0.0056123737 0.0056123737 0.02 2.94 -2.93 -0.0050754318 0.0050754318 0.01 2.90 -2.89 -0.0050249787 0.0050249787 0.01 2.36 -2.35 -0.0043601215 0.0043601215 0.00 1.75 -1.74 -0.0040988917 0.0040988917 0.01 2.31 -2.30 -0.0038283262 0.0038283262 -0.00 -0.88 0.87 -0.0034016431 0.0034016431 -0.00 -0.22 0.22 -0.0026630565 0.0026630565 0.00 1.18 -1.18 -0.0024658218 0.0024658218 0.00 -0.10 0.10 -0.0021993899 0.0021993899 0.00 -0.31 0.31 -0.0020902728 0.0020902728 0.00 0.33 -0.33 -0.0013180417 0.0013180417 0.00 0.29 -0.29 -0.0012521330 0.0012521330 0.00 0.49 -0.49 -0.0011443055 0.0011443055 -0.00 8.84 -8.84 -0.0011404740 0.0011404740 -0.00 9.08 -9.08 -0.0007581309 0.0007581309 0.00 5.25 -5.25 -0.0007503862 0.0007503862 0.00 5.18 -5.18 -0.0005962914 0.0005962914 -0.00 -0.75 0.75 -0.0005913024 0.0005913024 -0.00 -0.54 0.54 -0.0005046032 0.0005046032 -0.00 -2.27 2.27 -0.0004980503 0.0004980503 -0.00 -2.20 2.20 -0.0003986696 0.0003986696 -0.00 0.82 -0.82 -0.0003956543 0.0003956543 -0.00 0.92 -0.92 -0.0003273457 0.0003273457 -0.00 2.01 -2.01 -0.0003199488 0.0003199488 -0.00 1.88 -1.88 -0.0002520746 0.0002520746 -0.00 -2.46 2.46 -0.0002443382 0.0002443382 -0.00 -2.54 2.54 -0.0002023356 0.0002023356 -0.00 -1.36 1.36 -0.0001990923 0.0001990923 -0.00 -1.26 1.26 -0.0001408473 0.0001408473 0.00 -0.26 0.26 -0.0001223976 0.0001223976 0.00 -0.25 0.25 -0.0001178762 0.0001178762 -0.00 0.97 -0.97 -0.0001099651 0.0001099651 0.00 0.64 -0.64 -0.0000885460 0.0000885460 -0.00 0.47 -0.47 -0.0000814689 0.0000814689 0.00 -0.09 0.09 -0.0000770564 0.0000770564 0.00 -0.07 0.07 -0.0000735672 0.0000735672 0.00 0.15 -0.15 -0.0000667133 0.0000667133 0.00 -0.14 0.14 -0.0000653933 0.0000653933 0.00 -0.16 0.16 -0.0000555907 0.0000555907 0.00 -0.12 0.12 -0.0000526488 0.0000526488 0.00 -0.13 0.13 -0.0000473281 0.0000473281 0.00 -0.09 0.09 -0.0000468110 0.0000468110 0.00 -0.05 0.05 -0.0000421424 0.0000421424 -0.00 -4.23 4.23 -0.0000421083 0.0000421083 -0.00 -4.21 4.21 -0.0000148541 0.0000148541 -0.00 -1.83 1.83 -0.0000147860 0.0000147860 -0.00 -1.83 1.83 -0.0000034589 0.0000034589 0.00 0.42 -0.42 Sum_k Beta: -212.08 137.21 -349.29 NOCV were saved in : Cp2ZrS5.nocv.gbw ------------------------- TIMINGS EDA-NOCV Analysis ------------------------- Total time: 0 days 0 hours 1 min 50 sec Reference orbitals .... 0.015 sec Orbital orthonormalization .... 38.239 sec Promolecule density matrix .... 37.689 sec Creation of Fock matrices .... 24.312 sec Fock matrix Promolecule .... 7.996 sec Fock matrix reference .... 8.172 sec Fock matrix TS .... 8.144 sec Total time for ORCA_EDA 110.311 sec Maximum memory used throughout the entire EDA-calculation: 527.3 MB -------------------------------- SUGGESTED CITATIONS FOR THIS RUN -------------------------------- Below you find a list of papers that are relevant to this ORCA run We neither can nor want to force you to cite these papers, but we appreciate if you do You receive ORCA, which is the product of decades of hard work by many enthusiastic individuals, for free The only thing we kindly ask in return is that you cite our papers, We deeply appreciate it, if you show your appreciation for ORCA by not just citing the generic ORCA reference. Please note that relegating all ORCA citations to the supporting information does *not* help us. SI sections are not indexed - citations you put there will not count into any citation statistics But we need these citations in order to attract the funding resources that allow us to do what we are doing Therefore, if you are a happy ORCA user, please consider citing a few of the papers listed below in the main body of your paper In addition to the list printed below, the program has created the file Cp2ZrS5.bibtex that contains the list in bibtex format You can import this file easily into all common literature databanks and citation aid programs List of essential papers. We consider these as the minimum necessary citations 1. Neese, F. Software update: the ORCA program system, version 6.0 WIRES Comput. Molec. Sci. 2025 15(1), e70019 doi.org/10.1002/wcms.7019 List of papers to cite with high priority. The work reported in these papers was absolutely necessary for this run to complete. Our perspective: the developers of density functionals and basis sets usually get cited in chemistry papers Good! But without the algorithms to do something with them, the functionals or basis sets would not do anything. Hence, in our opinion, the algorithm design and method developments papers are equally worthy of getting cited 1. Neese, F. An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix J. Comp. Chem. 2003 24(14), 1740-1747 doi.org/10.1002/jcc.10318 2. Lehtola, S.; Steigemann, C.; Oliveira, M.; Marques, M. Recent developments in Libxc - A comprehensive library of functionals for density functional theory Software X 2018 7 , doi.org/10.1016/j.softx.2017.11.002 3. Helmich-Paris, B. A trust-region augmented Hessian implementation for restricted and unrestricted Hartree–Fock and Kohn–Sham methods J. Chem. Phys. 2021 154 , 164104 doi.org/10.1063/5.0040798 4. Neese, F. The SHARK Integral Generation and Digestion System J. Comp. Chem. 2022 44(3), 381 doi.org/10.1002/jcc.26942 List of suggested additional citations. These are papers that are important in the 'surrounding' of of this run, or papers that preceded the highly important papers. If you like your results we are grateful for a citation. 1. Neese, F. The ORCA program system WIRES Comput. Molec. Sci. 2012 2(1), 73-78 doi.org/10.1002/wcms.81 2. Neese, F. Software update: the ORCA program system, version 4.0 WIRES Comput. Molec. Sci. 2018 8(1), 1-6 doi.org/10.1002/wcms.1327 3. Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package J. Chem. Phys. 2020 152(22), 224108 doi.org/10.1063/5.0004608 4. Neese, F. Software update: The ORCA program system—Version 5.0 WIRES Comput. Molec. Sci. 2022 12(1), e1606 doi.org/10.1002/wcms.1606 List of optional additional citations 1. Neese, F. Approximate second-order SCF convergence for spin unrestricted wavefunctions Chem. Phys. Lett. 2000 325(1-3), 93-98 doi.org/10.1016/s0009-2614(00)00662-x Timings for individual modules: Sum of individual times ... 1164.256 sec (= 19.404 min) Startup calculation ... 12.134 sec (= 0.202 min) 1.0 % SCF iterations ... 583.592 sec (= 9.727 min) 50.1 % Property calculations ... 3.867 sec (= 0.064 min) 0.3 % EDA-NOCV module ... 564.664 sec (= 9.411 min) 48.5 % ****ORCA TERMINATED NORMALLY**** TOTAL RUN TIME: 0 days 0 hours 19 minutes 24 seconds 823 msec ORCA terminated with exit code 0.